Summary

IMPPAT Phytochemical identifier: IMPHY010375

Phytochemical name: (3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol

Synonymous chemical names:
drevogenin d

External chemical identifiers:
CID:102117121, ZINC:ZINC000255193761

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](O)[C@@H](O)[C@]2([C@]3(O)CC[C@@H]2[C@H](O)C)C)C1)C

InChI:
InChI=1S/C21H34O5/c1-11(22)14-7-9-21(26)15-5-4-12-10-13(23)6-8-19(12,2)16(15)17(24)18(25)20(14,21)3/h4,11,13-18,22-26H,5-10H2,1-3H3/t11-,13+,14-,15-,16-,17+,18-,19+,20+,21+/m1/s1

InChIKey:
AKJXQPQKJCNKKM-FTNGORQTSA-N

DeepSMILES:
O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5[C@H]O)C))))))C))))))))C6))C

Functional groups:
CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 3.172

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Chemical structure download