Summary

IMPPAT Phytochemical identifier: IMPHY002765

Phytochemical name: Tenacigenin A

Synonymous chemical names:
tenacigenin a

External chemical identifiers:
CID:101377895

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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]2O[C@@](O1)(C)[C@H]1[C@@]([C@@H]2O)([C@]3(O)CC1)C)C

InChI:
InChI=1S/C21H32O5/c1-17-7-5-12(22)10-11(17)4-8-20-15(17)14-16(23)18(2)13(6-9-21(18,20)24)19(3,25-14)26-20/h11-16,22-24H,4-10H2,1-3H3/t11-,12-,13+,14-,15+,16+,17-,18-,19+,20-,21+/m0/s1

InChIKey:
VGMNNBZQBSKEPP-ZQEUBWAKSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6)CC[C@@][C@@H]6[C@@H]O[C@@]O6)C)[C@H][C@@][C@@H]6O))[C@]8O)CC5)))C)))))))))))C

Functional groups:
CO, C[C@](C)(OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC13OC4OC(CC5C4CCC51)C23

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13OC4OC(CC5C4CCC51)C23

Scaffold Graph level:
C1CCC2C(C1)CCC13CC4CC(CC5C4CCC51)C23

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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: 2.874

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Chemical structure download