6-Deoxocastasterone

PubChem CID: 13870433

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Compound Synonyms	6-Deoxocastasterone, 87833-54-3, deoxocastasterone, campestan-2alpha,3alpha,22R,23R-tetrol, DTXSID6040951, CHEBI:20712, (2R,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol, (22R,23R)-5alpha-campestane-2alpha,3alpha,22,23-tetraol, (2R,3S,5S,8R,9S,10S,13S,14S,17R)-17-((2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-2,3-diol, SCHEMBL2167830, DTXCID4020951, LMST01030127, Q27109343, (22r,23r)-2alpha,3alpha,22,23-tetrahydroxy-5alpha-campestane, (2alpha,3alpha,5alpha,22R,23R,24S)-Ergostane-2,3,22,23-tetrol, (2alpha,3alpha,5aalpha,22R,23R,24S)-ergostane-2,3,22,23-tetrol, (2I+-,3I+-,5I+-,22R,23R,24S)-Ergostane-2,3,22,23-tetrol
Topological Polar Surface Area	80.9
Hydrogen Bond Donor Count	4.0
Heavy Atom Count	32.0
Description	Isolated from Phaseolus vulgaris (kidney bean). 6-Deoxocastasterone is found in many foods, some of which are jerusalem artichoke, alaska blueberry, sourdough, and yautia.
Isotope Atom Count	0.0
Molecular Complexity	666.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count	13.0
Iupac Name	(2R,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
Prediction Hob	0.0
Class	Steroids and steroid derivatives
Xlogp	6.3
Superclass	Lipids and lipid-like molecules
Subclass	Bile acids, alcohols and derivatives
Molecular Formula	C28H50O4
Prediction Swissadme	0.0
Inchi Key	VXBLCLVRWCLEOX-BFYSZXNBSA-N
Fcsp3	1.0
Logs	-5.122
Rotatable Bond Count	5.0
Logd	5.07
Synonyms	(22R,23R)-5alpha-Campestane-2alpha,3alpha,22,23-tetraol, 6-Deoxocastasterone, (2alpha,3alpha,5alpha,22R,23R,24S)-Ergostane-2,3,22,23-tetrol, (2α,3α,5α,22R,23R,24S)-Ergostane-2,3,22,23-tetrol
Substituent Name	Ergostane-skeleton, Ergosterol-skeleton, Tetrahydroxy bile acid, alcohol, or derivatives, 23-hydroxysteroid, 22-hydroxysteroid, 3-alpha-hydroxysteroid, Hydroxysteroid, 2-hydroxysteroid, 3-hydroxysteroid, Cyclic alcohol, Secondary alcohol, 1,2-diol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic homopolycyclic compound
Compound Name	6-Deoxocastasterone
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	450.371
Formal Charge	0.0
Monoisotopic Mass	450.371
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	450.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	13.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aliphatic homopolycyclic compounds
Esol	-6.285964800000001
Inchi	InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1
Smiles	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
Nring	4.0
Defined Bond Stereocenter Count	0.0
Taxonomy Direct Parent	Tetrahydroxy bile acids, alcohols and derivatives

1. Outgoing r'ship FOUND_IN to/from Achillea Micrantha (Plant) Rel Props:Reference:
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7. Outgoing r'ship FOUND_IN to/from Alseodaphne Semecarpifolia (Plant) Rel Props:Source_db:npass_chem_all
8. Outgoing r'ship FOUND_IN to/from Amorphophallus Commutatus (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Amsinckia Menziesii (Plant) Rel Props:Reference:
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14. Outgoing r'ship FOUND_IN to/from Castanea Crenata (Plant) Rel Props:Source_db:fooddb_chem_all
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21. Outgoing r'ship FOUND_IN to/from Delphinium Andersoni (Plant) Rel Props:Reference:
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37. Outgoing r'ship FOUND_IN to/from Delphinium Hybr (Plant) Rel Props:Reference:
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46. Outgoing r'ship FOUND_IN to/from Delphinium Staphisagria (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Delphinium Tatsienense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
48. Outgoing r'ship FOUND_IN to/from Delphinium Tricorne (Plant) Rel Props:Reference:
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50. Outgoing r'ship FOUND_IN to/from Delphinium Vestitum (Plant) Rel Props:Reference:
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52. Outgoing r'ship FOUND_IN to/from Delphinium Viscosum (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Delphinium Yunnanense (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Delphinium Zalil (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Dicksonia Scabra (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Dolichos Lablab (Plant) Rel Props:Source_db:fooddb_chem_all
57. Outgoing r'ship FOUND_IN to/from Ephedra Minuta (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Fagus Crenata (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Fagus Fusca (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Fagus Grandifolia (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Fagus Sylvatica (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Ficus Amplissima (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Ficus Arnottiana (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Ficus Asperrima (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Ficus Auriculata (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Ficus Benghalensis (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Ficus Benjamina (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Ficus Callosa (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Ficus Conraui (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Ficus Cordata (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Ficus Cordifolia (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Ficus Dalhousiae (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Ficus Drupacea (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Ficus Elastica (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Ficus Exasperata (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Ficus Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
78. Outgoing r'ship FOUND_IN to/from Ficus Formosana (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Ficus Fulva (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Ficus Gibbosa (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Ficus Glabella (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Ficus Glomerata (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Ficus Grossularioides (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Ficus Heterophylla (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Ficus Hirta (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Ficus Hispida (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Ficus Indica (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Ficus Infectoria (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Ficus Lacor (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Ficus Maxima (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Ficus Microcarpa (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Ficus Mollis (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Ficus Mucuso (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Ficus Neriifolia (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Ficus Nervosa (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Ficus Oppositifolia (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Ficus Palmata (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Ficus Pumila (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Ficus Racemosa (Plant) Rel Props:Reference:
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116. Outgoing r'ship FOUND_IN to/from Fumaria Micrantha (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Gentiana Scabra (Plant) Rel Props:Reference:
118. Outgoing r'ship FOUND_IN to/from Guizotia Scabra (Plant) Rel Props:Reference:
119. Outgoing r'ship FOUND_IN to/from Iphiona Grantioides (Plant) Rel Props:Reference:
120. Outgoing r'ship FOUND_IN to/from Ipomoea Fistulosa (Plant) Rel Props:Reference:
121. Outgoing r'ship FOUND_IN to/from Kalanchoe Lanceolata (Plant) Rel Props:Reference:
122. Outgoing r'ship FOUND_IN to/from Lagenaria Siceraria (Plant) Rel Props:Source_db:npass_chem_all
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127. Outgoing r'ship FOUND_IN to/from Melicope Semecarpifolia (Plant) Rel Props:Reference:
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130. Outgoing r'ship FOUND_IN to/from Mosla Scabra (Plant) Rel Props:Reference:
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133. Outgoing r'ship FOUND_IN to/from Osteospermum Fruticosum (Plant) Rel Props:Reference:
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137. Outgoing r'ship FOUND_IN to/from Othonna Tagetes (Plant) Rel Props:Reference:
138. Outgoing r'ship FOUND_IN to/from Pancratium Maritimum (Plant) Rel Props:Reference:
139. Outgoing r'ship FOUND_IN to/from Patrinia Scabra (Plant) Rel Props:Reference:
140. Outgoing r'ship FOUND_IN to/from Pentas Lanceolata (Plant) Rel Props:Reference:
141. Outgoing r'ship FOUND_IN to/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all
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144. Outgoing r'ship FOUND_IN to/from Pittosporum Undulatum (Plant) Rel Props:Reference:
145. Outgoing r'ship FOUND_IN to/from Plagiomnium Undulatum (Plant) Rel Props:Reference:
146. Outgoing r'ship FOUND_IN to/from Plantago Lanceolata (Plant) Rel Props:Reference:
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148. Outgoing r'ship FOUND_IN to/from Plumbagella Micrantha (Plant) Rel Props:Reference:
149. Outgoing r'ship FOUND_IN to/from Polygonum Affine (Plant) Rel Props:Reference:
150. Outgoing r'ship FOUND_IN to/from Polygonum Alatum (Plant) Rel Props:Reference:
151. Outgoing r'ship FOUND_IN to/from Polygonum Aviculare (Plant) Rel Props:Reference:
152. Outgoing r'ship FOUND_IN to/from Polygonum Barbatum (Plant) Rel Props:Reference:
153. Outgoing r'ship FOUND_IN to/from Polygonum Capitatum (Plant) Rel Props:Reference:
154. Outgoing r'ship FOUND_IN to/from Polygonum Chinense (Plant) Rel Props:Reference:
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158. Outgoing r'ship FOUND_IN to/from Polygonum Flaccidum (Plant) Rel Props:Reference:
159. Outgoing r'ship FOUND_IN to/from Polygonum Hydropiper (Plant) Rel Props:Reference:
160. Outgoing r'ship FOUND_IN to/from Polygonum Lapathifolium (Plant) Rel Props:Reference:
161. Outgoing r'ship FOUND_IN to/from Polygonum Minus (Plant) Rel Props:Reference:
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164. Outgoing r'ship FOUND_IN to/from Polygonum Nepalense (Plant) Rel Props:Reference:
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171. Outgoing r'ship FOUND_IN to/from Polygonum Punctatum (Plant) Rel Props:Reference:
172. Outgoing r'ship FOUND_IN to/from Polygonum Recumbens (Plant) Rel Props:Reference:
173. Outgoing r'ship FOUND_IN to/from Polygonum Rulatum (Plant) Rel Props:Reference:
174. Outgoing r'ship FOUND_IN to/from Polygonum Salicifolium (Plant) Rel Props:Reference:
175. Outgoing r'ship FOUND_IN to/from Polygonum Serrulatum (Plant) Rel Props:Reference:
176. Outgoing r'ship FOUND_IN to/from Polygonum Suffultum (Plant) Rel Props:Reference:
177. Outgoing r'ship FOUND_IN to/from Polygonum Tortuosum (Plant) Rel Props:Reference:
178. Outgoing r'ship FOUND_IN to/from Polygonum Virginiana (Plant) Rel Props:Reference:
179. Outgoing r'ship FOUND_IN to/from Pseudotsuga Menziesii (Plant) Rel Props:Reference:
180. Outgoing r'ship FOUND_IN to/from Pyrrosia Lanceolata (Plant) Rel Props:Reference:
181. Outgoing r'ship FOUND_IN to/from Quercus Semecarpifolia (Plant) Rel Props:Reference:
182. Outgoing r'ship FOUND_IN to/from Rauvolfia Micrantha (Plant) Rel Props:Reference:
183. Outgoing r'ship FOUND_IN to/from Rheum Australe (Plant) Rel Props:Reference:
184. Outgoing r'ship FOUND_IN to/from Rheum Coreanum (Plant) Rel Props:Reference:
185. Outgoing r'ship FOUND_IN to/from Rheum Emodi (Plant) Rel Props:Reference:
186. Outgoing r'ship FOUND_IN to/from Rheum Hotaoense (Plant) Rel Props:Reference:
187. Outgoing r'ship FOUND_IN to/from Rheum Maximowiczii (Plant) Rel Props:Reference:
188. Outgoing r'ship FOUND_IN to/from Rheum Moorcrofianum (Plant) Rel Props:Reference:
189. Outgoing r'ship FOUND_IN to/from Rheum Moorcroftianum (Plant) Rel Props:Reference:
190. Outgoing r'ship FOUND_IN to/from Rheum Nanum (Plant) Rel Props:Reference:
191. Outgoing r'ship FOUND_IN to/from Rheum Officinale (Plant) Rel Props:Reference:
192. Outgoing r'ship FOUND_IN to/from Rheum Palmatum (Plant) Rel Props:Reference:
193. Outgoing r'ship FOUND_IN to/from Rheum Qinlingense (Plant) Rel Props:Reference:
194. Outgoing r'ship FOUND_IN to/from Rheum Rhaponticum (Plant) Rel Props:Reference:
195. Outgoing r'ship FOUND_IN to/from Rheum Sp (Plant) Rel Props:Reference:
196. Outgoing r'ship FOUND_IN to/from Rheum Spiciforme (Plant) Rel Props:Reference:
197. Outgoing r'ship FOUND_IN to/from Rheum Tanguticum (Plant) Rel Props:Reference:
198. Outgoing r'ship FOUND_IN to/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
199. Outgoing r'ship FOUND_IN to/from Rheum Webbianum (Plant) Rel Props:Reference:
200. Outgoing r'ship FOUND_IN to/from Rheum Wittrocki (Plant) Rel Props:Reference:
201. Outgoing r'ship FOUND_IN to/from Rhus Lanceolata (Plant) Rel Props:Reference:
202. Outgoing r'ship FOUND_IN to/from Richardia Scabra (Plant) Rel Props:Reference:
203. Outgoing r'ship FOUND_IN to/from Schisandra Micrantha (Plant) Rel Props:Reference:
204. Outgoing r'ship FOUND_IN to/from Scrophularia Buergeriana (Plant) Rel Props:Reference:
205. Outgoing r'ship FOUND_IN to/from Scrophularia Dentata (Plant) Rel Props:Reference:
206. Outgoing r'ship FOUND_IN to/from Scrophularia Glabrata (Plant) Rel Props:Reference:
207. Outgoing r'ship FOUND_IN to/from Scrophularia Koelzii (Plant) Rel Props:Reference:
208. Outgoing r'ship FOUND_IN to/from Scrophularia Lepidota (Plant) Rel Props:Reference:
209. Outgoing r'ship FOUND_IN to/from Scrophularia Leucoclada (Plant) Rel Props:Reference:
210. Outgoing r'ship FOUND_IN to/from Scrophularia Ningpoensis (Plant) Rel Props:Reference:
211. Outgoing r'ship FOUND_IN to/from Scrophularia Nodosa (Plant) Rel Props:Reference:
212. Outgoing r'ship FOUND_IN to/from Scrophularia Smithii (Plant) Rel Props:Reference:
213. Outgoing r'ship FOUND_IN to/from Scrophularia Umbrosa (Plant) Rel Props:Reference:
214. Outgoing r'ship FOUND_IN to/from Steirodiscus Tagetes (Plant) Rel Props:Reference:
215. Outgoing r'ship FOUND_IN to/from Suregada Lanceolata (Plant) Rel Props:Reference:
216. Outgoing r'ship FOUND_IN to/from Tagetes Erecta (Plant) Rel Props:Reference:
217. Outgoing r'ship FOUND_IN to/from Tagetes Filifolia (Plant) Rel Props:Reference:
218. Outgoing r'ship FOUND_IN to/from Tagetes Lucida (Plant) Rel Props:Reference:
219. Outgoing r'ship FOUND_IN to/from Tagetes Maxima (Plant) Rel Props:Reference:
220. Outgoing r'ship FOUND_IN to/from Tagetes Minuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
221. Outgoing r'ship FOUND_IN to/from Tagetes Patula (Plant) Rel Props:Reference:
222. Outgoing r'ship FOUND_IN to/from Tagetes Tenuifolia (Plant) Rel Props:Reference:
223. Outgoing r'ship FOUND_IN to/from Tagetes Terniflora (Plant) Rel Props:Reference:
224. Outgoing r'ship FOUND_IN to/from Tagetus Minuta (Plant) Rel Props:Reference:
225. Outgoing r'ship FOUND_IN to/from Tasmannia Lanceolata (Plant) Rel Props:Reference:
226. Outgoing r'ship FOUND_IN to/from Thermopsis Lanceolata (Plant) Rel Props:Reference:
227. Outgoing r'ship FOUND_IN to/from Trinia Scabra (Plant) Rel Props:Reference:
228. Outgoing r'ship FOUND_IN to/from Viguiera Annua (Plant) Rel Props:Reference:
229. Outgoing r'ship FOUND_IN to/from Viguiera Cordifolia (Plant) Rel Props:Reference:
230. Outgoing r'ship FOUND_IN to/from Viguiera Decurrens (Plant) Rel Props:Reference:
231. Outgoing r'ship FOUND_IN to/from Viguiera Dentata (Plant) Rel Props:Reference:
232. Outgoing r'ship FOUND_IN to/from Viguiera Incana (Plant) Rel Props:Reference:
233. Outgoing r'ship FOUND_IN to/from Viguiera Linearis (Plant) Rel Props:Reference:
234. Outgoing r'ship FOUND_IN to/from Viguiera Oblongifolia (Plant) Rel Props:Reference:
235. Outgoing r'ship FOUND_IN to/from Viguiera Pinnatilobata (Plant) Rel Props:Reference:
236. Outgoing r'ship FOUND_IN to/from Viguiera Stenoloba (Plant) Rel Props:Reference:
237. Outgoing r'ship FOUND_IN to/from Wikstroemia Lanceolata (Plant) Rel Props:Reference:
238. Outgoing r'ship FOUND_IN to/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all
239. Outgoing r'ship FOUND_IN to/from Zehneria Scabra (Plant) Rel Props:Reference:

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Grayu

6-Deoxocastasterone

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Phytochemical Properties

Associated Connections 239

Plant Connections 239