Summary

IMPPAT Phytochemical identifier: IMPHY006328

Phytochemical name: 3beta-3-Lupanol

Synonymous chemical names:
3-beta-form-3-lupanol

External chemical identifiers:
CID:610269, SureChEMBL:SCHEMBL13384623

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Chemical structure information

SMILES:
CC(C1CCC2(C1C1CCC3C(C1(C)CC2)(C)CCC1C3(C)CCC(C1(C)C)O)C)C

InChI:
InChI=1S/C30H52O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-25,31H,9-18H2,1-8H3

InChIKey:
UBLNLUPLUKPSPP-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC5CCCCCC6C)CC%10)))C)CCCC6C)CCCC6C)C))O))))))))))))))C)))))C

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: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lupane triterpenoids

NP-Likeness score: 2.906

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Chemical structure download