(3S,6aR,6bS,8S,8aS,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol

PubChem CID: 23641100

Connections displayed (default: 10).

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Compound Synonyms	Longispinogenin, MLS000563221, CHEMBL1706157, HMS2269D21, SMR000470873
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	60.7
Hydrogen Bond Donor Count	3.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class	Oleanane triterpenoids
Deep Smiles	OC[C@]CCCC[C@H]6C=CCC[C@@][C@@]6C[C@@H]%14O)))C))C)CCC[C@]6C)CC[C@@H]C6C)C))O)))))))))))))))C)C
Heavy Atom Count	33.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass	Triterpenoids
Isotope Atom Count	0.0
Molecular Complexity	843.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	7.0
Iupac Name	(3S,6aR,6bS,8S,8aS,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	7.0
Gsk 4 400 Rule	False
Molecular Formula	C30H50O3
Scaffold Graph Node Bond Level	C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Prediction Swissadme	0.0
Inchi Key	YHGVYECWZWIVJC-GEXBJSHGSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.9333333333333332
Logs	-3.993
Rotatable Bond Count	1.0
Logd	4.264
Synonyms	longispinogenin
Esol Class	Poorly soluble
Functional Groups	CC=C(C)C, CO
Compound Name	(3S,6aR,6bS,8S,8aS,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
Prediction Hob Swissadme	0.0
Exact Mass	458.376
Formal Charge	0.0
Monoisotopic Mass	458.376
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	458.7
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-7.0029074000000024
Inchi	InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21?,22?,23-,24-,27-,28+,29+,30+/m0/s1
Smiles	C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O
Nring	5.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Triterpenoids

1. Outgoing r'ship FOUND_IN to/from Abelia Chinensis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Actinidia Chinensis (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Aesculus Chinensis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Alangium Chinense (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Albizia Chinensis (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Albizzia Chinensis (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Alpinia Chinensis (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Althaea Officinalis (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Althea Officinalis (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Anchusa Officinalis (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Angelica Officinalis (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Anthocephalus Chinensis (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Aralia Chinensis (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Arctotheca Calendula (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Artemisia Chinensis (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Arundina Chinensis (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Asparagus Officinalis (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Astilbe Chinensis (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Atractylodes Chinensis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Aucuba Chinensis (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Avcennia Officinalis (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Avicennia Officinalis (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Belamcanda Chinensis (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Betonica Officinalis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Bistorta Officinalis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Blumea Chinensis (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Boerhavia Chinensis (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Boraga Officinalis (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Borago Officinalis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Breonia Chinensis (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Breynia Officinalis (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Buddleja Officinalis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Bupleurum Aureum (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Bupleurum Chaishoui (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
38. Outgoing r'ship FOUND_IN to/from Bupleurum Falcatum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053
39. Outgoing r'ship FOUND_IN to/from Bupleurum Flacatum (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Bupleurum Fruticescens (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Bupleurum Fruticosum (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Bupleurum Hamiltonii (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Bupleurum Longicaule (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Bupleurum Longiradiatum (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Bupleurum Marginatum (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Bupleurum Polyclonum (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Bupleurum Rigidum (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Bupleurum Rockii (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Bupleurum Rotundifolium (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Bupleurum Salicifolium (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Bupleurum Scorzonerifolium (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Bupleurum Sibiricum (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Bupleurum Smithii (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Calendula Arvensis (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
56. Outgoing r'ship FOUND_IN to/from Cinchona Officinalis (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Cirsium Chinense (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Clematis Chinensis (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Clerodendrum Chinense (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Clinopodium Chinense (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Cochlearia Officinalis (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Coptis Chinensis (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Cornus Officinalis (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Cryptocarya Chinensis (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Cubela Officinalis (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Cuscuta Chinensis (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Cynanchum Chinense (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Desmos Chinensis (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Dianthus Chinensis (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Dicliptera Chinensis (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Eremurus Chinensis (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Eriosema Chinense (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Euodia Officinalis (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Eupatorium Chinense (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Euphrasia Officinalis (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Evodia Rutaecarpa (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Fumaria Officinalis (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Galega Officinalis (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Galipea Officinalis (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Gratiola Officinalis (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Gynochthodes Officinalis (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Reference:ISBN:9788172361792
84. Outgoing r'ship FOUND_IN to/from Hydrangea Chinensis (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Hypericum Chinense (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Impatiens Chinensis (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Iris Lactea (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Ixeris Chinensis (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Ixora Chinensis (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Klaseopsis Chinensis (Plant) Rel Props:Reference:
94. Outgoing r'ship FOUND_IN to/from Kopsia Officinalis (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Laricifomes Officinalis (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Lavandula Officinalis (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Listea Chinensis (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Lobelia Chinensis (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Loropetalum Chinense (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Lycopodium Chinense (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Magnolia Officinalis (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Matsumurella Chinensis (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Reference:
109. Outgoing r'ship FOUND_IN to/from Myristica Officinalis (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Nauclea Officinalis (Plant) Rel Props:Reference:
111. Outgoing r'ship FOUND_IN to/from Odontosoria Chinensis (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Osbeckia Chinensis (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Paederia Chinensis (Plant) Rel Props:Reference:
114. Outgoing r'ship FOUND_IN to/from Paeonia Officinalis (Plant) Rel Props:Reference:
115. Outgoing r'ship FOUND_IN to/from Persicaria Chinensis (Plant) Rel Props:Reference:
116. Outgoing r'ship FOUND_IN to/from Petasites Officinalis (Plant) Rel Props:Reference:
117. Outgoing r'ship FOUND_IN to/from Phellodendron Chinense (Plant) Rel Props:Reference:
118. Outgoing r'ship FOUND_IN to/from Pimenta Officinalis (Plant) Rel Props:Reference:
119. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Reference:
120. Outgoing r'ship FOUND_IN to/from Polygala Chinensis (Plant) Rel Props:Reference:
121. Outgoing r'ship FOUND_IN to/from Polygonum Chinense (Plant) Rel Props:Reference:
122. Outgoing r'ship FOUND_IN to/from Potentilla Chinensis (Plant) Rel Props:Reference:
123. Outgoing r'ship FOUND_IN to/from Pothos Chinensis (Plant) Rel Props:Reference:
124. Outgoing r'ship FOUND_IN to/from Pothos Officinalis (Plant) Rel Props:Reference:
125. Outgoing r'ship FOUND_IN to/from Pterocarpus Officinalis (Plant) Rel Props:Reference:
126. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Reference:
127. Outgoing r'ship FOUND_IN to/from Rhus Chinensis (Plant) Rel Props:Reference:
128. Outgoing r'ship FOUND_IN to/from Ribes Fasciculatum (Plant) Rel Props:Reference:
129. Outgoing r'ship FOUND_IN to/from Rosa Chinensis (Plant) Rel Props:Reference:
130. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:
131. Outgoing r'ship FOUND_IN to/from Salacia Chinensis (Plant) Rel Props:Reference:
132. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:
133. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Reference:
134. Outgoing r'ship FOUND_IN to/from Saponaria Officinalis (Plant) Rel Props:Reference:
135. Outgoing r'ship FOUND_IN to/from Sassafras Officinalis (Plant) Rel Props:Reference:
136. Outgoing r'ship FOUND_IN to/from Saururus Chinensis (Plant) Rel Props:Reference:
137. Outgoing r'ship FOUND_IN to/from Schisandra Arisanensis (Plant) Rel Props:Reference:
138. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
139. Outgoing r'ship FOUND_IN to/from Schisandra Glaucescens (Plant) Rel Props:Reference:
140. Outgoing r'ship FOUND_IN to/from Schisandra Grandiflora (Plant) Rel Props:Reference:
141. Outgoing r'ship FOUND_IN to/from Schisandra Henryi (Plant) Rel Props:Reference:
142. Outgoing r'ship FOUND_IN to/from Schisandra Lancifolia (Plant) Rel Props:Reference:
143. Outgoing r'ship FOUND_IN to/from Schisandra Micrantha (Plant) Rel Props:Reference:
144. Outgoing r'ship FOUND_IN to/from Schisandra Neglecta (Plant) Rel Props:Reference:
145. Outgoing r'ship FOUND_IN to/from Schisandra Nigra (Plant) Rel Props:Reference:
146. Outgoing r'ship FOUND_IN to/from Schisandra Propinqua (Plant) Rel Props:Reference:
147. Outgoing r'ship FOUND_IN to/from Schisandra Rubriflora (Plant) Rel Props:Reference:
148. Outgoing r'ship FOUND_IN to/from Schisandra Sphaerandra (Plant) Rel Props:Reference:
149. Outgoing r'ship FOUND_IN to/from Schisandra Sphenanthera (Plant) Rel Props:Reference:
150. Outgoing r'ship FOUND_IN to/from Scindapsus Officinalis (Plant) Rel Props:Reference:
151. Outgoing r'ship FOUND_IN to/from Scolopia Chinensis (Plant) Rel Props:Reference:
152. Outgoing r'ship FOUND_IN to/from Senecio Chinensis (Plant) Rel Props:Reference:
153. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Reference:
154. Outgoing r'ship FOUND_IN to/from Siphonostegia Chinensis (Plant) Rel Props:Reference:
155. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Reference:
156. Outgoing r'ship FOUND_IN to/from Sphenomeris Chinensis (Plant) Rel Props:Reference:
157. Outgoing r'ship FOUND_IN to/from Stachys Chinensis (Plant) Rel Props:Reference:
158. Outgoing r'ship FOUND_IN to/from Stauntonia Chinensis (Plant) Rel Props:Reference:
159. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:
160. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Reference:
161. Outgoing r'ship FOUND_IN to/from Symplocos Chinensis (Plant) Rel Props:Reference:
162. Outgoing r'ship FOUND_IN to/from Tamarix Chinensis (Plant) Rel Props:Reference:
163. Outgoing r'ship FOUND_IN to/from Taxillus Chinensis (Plant) Rel Props:Reference:
164. Outgoing r'ship FOUND_IN to/from Taxus Chinensis (Plant) Rel Props:Reference:
165. Outgoing r'ship FOUND_IN to/from Thermopsis Chinensis (Plant) Rel Props:Reference:
166. Outgoing r'ship FOUND_IN to/from Thesium Chinense (Plant) Rel Props:Reference:
167. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Reference:
168. Outgoing r'ship FOUND_IN to/from Tsuga Chinensis (Plant) Rel Props:Reference:
169. Outgoing r'ship FOUND_IN to/from Tupistra Chinensis (Plant) Rel Props:Reference:
170. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:
171. Outgoing r'ship FOUND_IN to/from Verbascum Chinense (Plant) Rel Props:Reference:
172. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:
173. Outgoing r'ship FOUND_IN to/from Vernonia Chinense (Plant) Rel Props:Reference:
174. Outgoing r'ship FOUND_IN to/from Wedelia Chinensis (Plant) Rel Props:Reference:

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(3S,6aR,6bS,8S,8aS,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol

Graph

Phytochemical Properties

Associated Connections 174

Plant Connections 174