Summary

IMPPAT Phytochemical identifier: IMPHY008329

Phytochemical name: Luvigenin

Synonymous chemical names:
luvigenin

External chemical identifiers:
CID:14656693

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Chemical structure information

SMILES:
CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCc3c([C@H]1CC2)cccc3C)C

InChI:
InChI=1S/C27H38O2/c1-16-10-13-27(28-15-16)18(3)25-24(29-27)14-23-22-9-8-19-17(2)6-5-7-20(19)21(22)11-12-26(23,25)4/h5-7,16,18,21-25H,8-15H2,1-4H3/t16?,18-,21+,22+,23-,24-,25-,26-,27+/m0/s1

InChIKey:
QSGWYNZJMJBMQN-FOWNKWRVSA-N

DeepSMILES:
CCCC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CCcc[C@H]6CC%10)))cccc6C)))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC1C2CCC2C3CC4(CCCCO4)OC3CC12

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 2.577

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Chemical structure download