Chikusetsusaponin-Iva Butyl Ester

PubChem CID: 44566502

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Compound Synonyms	Chikusetsusaponin-IVa butyl ester, CHEBI:67979, butyl (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylate, butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate, CHEMBL502145, calenduloside F 6'-O-n butyl ester, Q27136464
Topological Polar Surface Area	222.0
Hydrogen Bond Donor Count	7.0
Heavy Atom Count	60.0
Isotope Atom Count	0.0
Molecular Complexity	1630.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	18.0
Uniprot Id	n.a.
Iupac Name	butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
Prediction Hob	0.0
Xlogp	5.9
Molecular Formula	C46H74O14
Prediction Swissadme	0.0
Inchi Key	UMELIPOCPCVHGJ-GUQBEPFPSA-N
Fcsp3	0.9130434782608696
Logs	-4.422
Rotatable Bond Count	11.0
Logd	4.353
Compound Name	Chikusetsusaponin-Iva Butyl Ester
Prediction Hob Swissadme	0.0
Exact Mass	850.508
Formal Charge	0.0
Monoisotopic Mass	850.508
Hydrogen Bond Acceptor Count	14.0
Molecular Weight	851.1
Covalent Unit Count	1.0
Total Atom Stereocenter Count	18.0
Total Bond Stereocenter Count	0.0
Esol	-8.114020800000006
Inchi	InChI=1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,38-,39+,43-,44+,45+,46-/m0/s1
Smiles	CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)O
Nring	7.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Acacia Armata (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Adonis Vernalis (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Aglaia Formosana (Plant) Rel Props:Reference:
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6. Outgoing r'ship FOUND_IN to/from Althaea Officinalis (Plant) Rel Props:Reference:
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8. Outgoing r'ship FOUND_IN to/from Anchusa Officinalis (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Angelica Officinalis (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Aralia Armata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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17. Outgoing r'ship FOUND_IN to/from Aralia Elata (Plant) Rel Props:Reference:
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31. Outgoing r'ship FOUND_IN to/from Boraga Officinalis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Borago Officinalis (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Bothriocline Longipes (Plant) Rel Props:Reference:
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37. Outgoing r'ship FOUND_IN to/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
38. Outgoing r'ship FOUND_IN to/from Calocedrus Macrolepis (Plant) Rel Props:Reference:
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43. Outgoing r'ship FOUND_IN to/from Cornus Officinalis (Plant) Rel Props:Reference:
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46. Outgoing r'ship FOUND_IN to/from Crotalaria Pallida (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Cubela Officinalis (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Echinacea Pallida (Plant) Rel Props:Reference:
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50. Outgoing r'ship FOUND_IN to/from Euchresta Formosana (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Euodia Officinalis (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Euonymus Japonicus (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Euphorbia Formosana (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Euphorbia Prolifera (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Euphrasia Officinalis (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Evodia Rutaecarpa (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Ficus Formosana (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Frullania Brasiliensis (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Frullania Brittoniae (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Frullania Tamarisci (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Fumaria Officinalis (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Galega Officinalis (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Galipea Officinalis (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Gentiana Algida (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Gratiola Officinalis (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Gynochthodes Officinalis (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Gynostemma Longipes (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Haplophyllum Perforatum (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Humulus Japonicus (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Hyoscyamus Perforatum (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Hypericum Perforatum (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Iris Pallida (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Isodon Japonicus (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Juniperus Formosana (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Kopsia Officinalis (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Laricifomes Officinalis (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Lavandula Officinalis (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Leonurus Japonicus (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Ligustrum Japonicus (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Liquidambar Formosana (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Lotus Japonicus (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Lychnis Coronaria (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Lysimachia Candida (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Lysimachia Christinae (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Lysimachia Clethroides (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Lysimachia Congestiflora (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Lysimachia Fordiana (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Lysimachia Mauritiana (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Lysimachia Microcarpa (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Lysimachia Paridiformis (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Magnolia Officinalis (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Mallotus Japonicus (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Mandragora Autumnalis (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Mandragora Officinarum (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Matricaria Parthenium (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Michelia Compressa (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Myristica Officinalis (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Nauclea Officinalis (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Ophiopogon Japonicus (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Orostachys Japonicus (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Paeonia Officinalis (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Panax Innovans (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
109. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Panax Papyrifer (Plant) Rel Props:Reference:
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112. Outgoing r'ship FOUND_IN to/from Panax Pseudoginseng (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Panax Quinquefolius (Plant) Rel Props:Reference:
114. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Panax Sikkimensis (Plant) Rel Props:Reference:
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120. Outgoing r'ship FOUND_IN to/from Parthenium Argentatum (Plant) Rel Props:Reference:
121. Outgoing r'ship FOUND_IN to/from Parthenium Bipinnatifidum (Plant) Rel Props:Reference:
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125. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Reference:
126. Outgoing r'ship FOUND_IN to/from Petasites Officinalis (Plant) Rel Props:Reference:
127. Outgoing r'ship FOUND_IN to/from Phoebe Formosana (Plant) Rel Props:Reference:
128. Outgoing r'ship FOUND_IN to/from Pholidota Pallida (Plant) Rel Props:Reference:
129. Outgoing r'ship FOUND_IN to/from Pimenta Officinalis (Plant) Rel Props:Reference:
130. Outgoing r'ship FOUND_IN to/from Polypodiodes Formosana (Plant) Rel Props:Reference:
131. Outgoing r'ship FOUND_IN to/from Pothos Officinalis (Plant) Rel Props:Reference:
132. Outgoing r'ship FOUND_IN to/from Pteris Altissima (Plant) Rel Props:Reference:
133. Outgoing r'ship FOUND_IN to/from Pteris Aquilina (Plant) Rel Props:Reference:
134. Outgoing r'ship FOUND_IN to/from Pteris Australis (Plant) Rel Props:Reference:
135. Outgoing r'ship FOUND_IN to/from Pteris Bella (Plant) Rel Props:Reference:
136. Outgoing r'ship FOUND_IN to/from Pteris Biaurita (Plant) Rel Props:Reference:
137. Outgoing r'ship FOUND_IN to/from Pteris Cretica (Plant) Rel Props:Reference:
138. Outgoing r'ship FOUND_IN to/from Pteris Dactylina (Plant) Rel Props:Reference:
139. Outgoing r'ship FOUND_IN to/from Pteris Ensiformis (Plant) Rel Props:Reference:
140. Outgoing r'ship FOUND_IN to/from Pteris Fauriei (Plant) Rel Props:Reference:
141. Outgoing r'ship FOUND_IN to/from Pteris Glauca (Plant) Rel Props:Reference:
142. Outgoing r'ship FOUND_IN to/from Pteris Inaequalis (Plant) Rel Props:Reference:
143. Outgoing r'ship FOUND_IN to/from Pteris Japonica (Plant) Rel Props:Reference:
144. Outgoing r'ship FOUND_IN to/from Pteris Kiuschiuensis (Plant) Rel Props:Reference:
145. Outgoing r'ship FOUND_IN to/from Pteris Linearis (Plant) Rel Props:Reference:
146. Outgoing r'ship FOUND_IN to/from Pteris Longipes (Plant) Rel Props:Source_db:npass_chem_all
147. Outgoing r'ship FOUND_IN to/from Pteris Multifida (Plant) Rel Props:Reference:
148. Outgoing r'ship FOUND_IN to/from Pteris Pacifica (Plant) Rel Props:Reference:
149. Outgoing r'ship FOUND_IN to/from Pteris Pedata (Plant) Rel Props:Reference:
150. Outgoing r'ship FOUND_IN to/from Pteris Plumbea (Plant) Rel Props:Reference:
151. Outgoing r'ship FOUND_IN to/from Pteris Prolifera (Plant) Rel Props:Reference:
152. Outgoing r'ship FOUND_IN to/from Pteris Radiata (Plant) Rel Props:Reference:
153. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Reference:
154. Outgoing r'ship FOUND_IN to/from Pteris Spinulosa (Plant) Rel Props:Reference:
155. Outgoing r'ship FOUND_IN to/from Pteris Vitata (Plant) Rel Props:Reference:
156. Outgoing r'ship FOUND_IN to/from Pteris Vittata (Plant) Rel Props:Reference:
157. Outgoing r'ship FOUND_IN to/from Pteris Wallichiana (Plant) Rel Props:Reference:
158. Outgoing r'ship FOUND_IN to/from Pterocarpus Officinalis (Plant) Rel Props:Reference:
159. Outgoing r'ship FOUND_IN to/from Ranunculus Japonicus (Plant) Rel Props:Reference:
160. Outgoing r'ship FOUND_IN to/from Rhamnus Formosana (Plant) Rel Props:Reference:
161. Outgoing r'ship FOUND_IN to/from Rhodiola Algida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
162. Outgoing r'ship FOUND_IN to/from Rhodiola Atuntsuensis (Plant) Rel Props:Reference:
163. Outgoing r'ship FOUND_IN to/from Rhodiola Coccinea (Plant) Rel Props:Reference:
164. Outgoing r'ship FOUND_IN to/from Rhodiola Crenulata (Plant) Rel Props:Reference:
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167. Outgoing r'ship FOUND_IN to/from Rhodiola Himalensis (Plant) Rel Props:Reference:
168. Outgoing r'ship FOUND_IN to/from Rhodiola Imbricata (Plant) Rel Props:Reference:
169. Outgoing r'ship FOUND_IN to/from Rhodiola Kirilowii (Plant) Rel Props:Reference:
170. Outgoing r'ship FOUND_IN to/from Rhodiola Krylovii (Plant) Rel Props:Reference:
171. Outgoing r'ship FOUND_IN to/from Rhodiola Quadrifida (Plant) Rel Props:Reference:
172. Outgoing r'ship FOUND_IN to/from Rhodiola Rosea (Plant) Rel Props:Reference:
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174. Outgoing r'ship FOUND_IN to/from Rhodiola Semenovii (Plant) Rel Props:Reference:
175. Outgoing r'ship FOUND_IN to/from Rhodiola Sinuata (Plant) Rel Props:Reference:
176. Outgoing r'ship FOUND_IN to/from Rhodiola Tibetica (Plant) Rel Props:Reference:
177. Outgoing r'ship FOUND_IN to/from Rhodiola Wallichiana (Plant) Rel Props:Reference:
178. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:
179. Outgoing r'ship FOUND_IN to/from Rumex Japonicus (Plant) Rel Props:Reference:
180. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:
181. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Reference:
182. Outgoing r'ship FOUND_IN to/from Saponaria Officinalis (Plant) Rel Props:Reference:
183. Outgoing r'ship FOUND_IN to/from Sassafras Officinalis (Plant) Rel Props:Reference:
184. Outgoing r'ship FOUND_IN to/from Scindapsus Officinalis (Plant) Rel Props:Reference:
185. Outgoing r'ship FOUND_IN to/from Senna Alata (Plant) Rel Props:Reference:
186. Outgoing r'ship FOUND_IN to/from Senna Alexandrina (Plant) Rel Props:Reference:
187. Outgoing r'ship FOUND_IN to/from Senna Auriculata (Plant) Rel Props:Reference:
188. Outgoing r'ship FOUND_IN to/from Senna Didymobotrya (Plant) Rel Props:Reference:
189. Outgoing r'ship FOUND_IN to/from Senna Floribunda (Plant) Rel Props:Reference:
190. Outgoing r'ship FOUND_IN to/from Senna Hirsuta (Plant) Rel Props:Reference:
191. Outgoing r'ship FOUND_IN to/from Senna Holosericea (Plant) Rel Props:Reference:
192. Outgoing r'ship FOUND_IN to/from Senna Insularis (Plant) Rel Props:Reference:
193. Outgoing r'ship FOUND_IN to/from Senna Italica (Plant) Rel Props:Reference:
194. Outgoing r'ship FOUND_IN to/from Senna Lindheimeriana (Plant) Rel Props:Reference:
195. Outgoing r'ship FOUND_IN to/from Senna Montana (Plant) Rel Props:Reference:
196. Outgoing r'ship FOUND_IN to/from Senna Multiglandulosa (Plant) Rel Props:Reference:
197. Outgoing r'ship FOUND_IN to/from Senna Multijuga (Plant) Rel Props:Reference:
198. Outgoing r'ship FOUND_IN to/from Senna Obtusifolia (Plant) Rel Props:Reference:
199. Outgoing r'ship FOUND_IN to/from Senna Occidentalis (Plant) Rel Props:Reference:
200. Outgoing r'ship FOUND_IN to/from Senna Prostrata (Plant) Rel Props:Reference:
201. Outgoing r'ship FOUND_IN to/from Senna Septemtrionalis (Plant) Rel Props:Reference:
202. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Reference:
203. Outgoing r'ship FOUND_IN to/from Senna Sophera (Plant) Rel Props:Reference:
204. Outgoing r'ship FOUND_IN to/from Senna Spectabilis (Plant) Rel Props:Reference:
205. Outgoing r'ship FOUND_IN to/from Senna Surattensis (Plant) Rel Props:Reference:
206. Outgoing r'ship FOUND_IN to/from Senna Timoriensis (Plant) Rel Props:Reference:
207. Outgoing r'ship FOUND_IN to/from Senna Tora (Plant) Rel Props:Reference:
208. Outgoing r'ship FOUND_IN to/from Senna Uniflora (Plant) Rel Props:Reference:
209. Outgoing r'ship FOUND_IN to/from Smilax Prolifera (Plant) Rel Props:Reference:
210. Outgoing r'ship FOUND_IN to/from Spiraea Formosana (Plant) Rel Props:Reference:
211. Outgoing r'ship FOUND_IN to/from Styrax Japonicus (Plant) Rel Props:Reference:
212. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:
213. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Reference:
214. Outgoing r'ship FOUND_IN to/from Telosma Pallida (Plant) Rel Props:Reference:
215. Outgoing r'ship FOUND_IN to/from Terminalia Pallida (Plant) Rel Props:Reference:
216. Outgoing r'ship FOUND_IN to/from Ulva Prolifera (Plant) Rel Props:Reference:
217. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:
218. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:
219. Outgoing r'ship FOUND_IN to/from Vitis Pallida (Plant) Rel Props:Reference:

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Grayu

Chikusetsusaponin-Iva Butyl Ester

Graph

Phytochemical Properties

Associated Connections 219

Plant Connections 219