Summary

IMPPAT Phytochemical identifier: IMPHY001120

Phytochemical name: 3beta,20-Dihydroxy-30-norlupane

Synonymous chemical names:
3-beta-hydroxy-20-oxo-30-norlupane

External chemical identifiers:
CID:102428412

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)O

InChI:
InChI=1S/C29H50O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-24,30-31H,8-17H2,1-7H3/t18?,19-,20+,21-,22+,23-,24+,26+,27-,28+,29+/m0/s1

InChIKey:
QZOQRCLOUAWPGS-BLVJHWGASA-N

DeepSMILES:
CC[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C)))))O

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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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: Triterpenoids

NP Classifier Class: Lupane triterpenoids, Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.94

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Chemical structure download