Summary

IMPPAT Phytochemical identifier: IMPHY009392

Phytochemical name: Drevogenin B

Synonymous chemical names:
drevogenin b

External chemical identifiers:
CID:12309364, ZINC:ZINC000255277556

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@H]2[C@@H](CC=C3[C@]2(C)CC[C@@H](C3)O)[C@@]2([C@@]([C@@H]1O)(C)[C@H](CC2)C(=O)C)O

InChI:
InChI=1S/C23H34O6/c1-12(24)16-8-10-23(28)17-6-5-14-11-15(26)7-9-21(14,3)18(17)19(29-13(2)25)20(27)22(16,23)4/h5,15-20,26-28H,6-11H2,1-4H3/t15-,16+,17+,18+,19-,20+,21-,22-,23-/m0/s1

InChIKey:
WPNDRNNDZTUDEL-MJNJLXEKSA-N

DeepSMILES:
CC=O)O[C@H][C@H][C@@H]CC=C[C@]6C)CC[C@@H]C6)O))))))))[C@@][C@@][C@@H]6O))C)[C@H]CC5))C=O)C))))O

Functional groups:
CC(=O)OC, CC(C)=O, 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: 2.872

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Chemical structure download