Summary

IMPPAT Phytochemical identifier: IMPHY008030

Phytochemical name: Hispidogenin

Synonymous chemical names:
hispidogenin

External chemical identifiers:
CID:10365414

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1C[C@H]2O)(C)CCC(=O)C3)C

InChI:
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-17,19-24,29H,5-14H2,1-4H3/t15-,16+,17+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1

InChIKey:
OSMUXUOZBJAURW-KXZFVKGTSA-N

DeepSMILES:
C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6C[C@H]%10O))))C)CCC=O)C6))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CC5(CCCCO5)OC4CC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CC5(CCCCC5)CC4CC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.284

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Chemical structure download