Summary

IMPPAT Phytochemical identifier: IMPHY010510

Phytochemical name: Tenacigenin B

Synonymous chemical names:
tenacigenin b

External chemical identifiers:
CID:12137734, ZINC:ZINC000096023888, MolPort-039-052-645

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@]13[C@@H]2[C@H](O)[C@@H](O)[C@]2([C@]3(O1)CC[C@H]2C(=O)C)C)C

InChI:
InChI=1S/C21H32O5/c1-11(22)14-6-9-21-19(14,3)17(25)15(24)16-18(2)7-5-13(23)10-12(18)4-8-20(16,21)26-21/h12-17,23-25H,4-10H2,1-3H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21+/m0/s1

InChIKey:
FWXVLSDGEDMLQU-APDNMBNPSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)CC[C@][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O7)CC[C@H]5C=O)C))))))C)))))))))C

Functional groups:
CC(C)=O, CO, C[C@@]1(C)O[C@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC13OC14CCCC4CCC23

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13OC14CCCC4CCC23

Scaffold Graph level:
C1CCC2C(C1)CCC13CC14CCCC4CCC23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 3.07

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Chemical structure download