Summary

IMPPAT Phytochemical identifier: IMPHY014936

Phytochemical name: Baurenol

Synonymous chemical names:
ilexol

External chemical identifiers:
CID:287684

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Chemical structure information

SMILES:
CC1CCC2(C(C1C)C1(C)CCC3C(=CCC4C3(C)CCC(C4(C)C)O)C1(CC2)C)C

InChI:
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3

InChIKey:
TZVDWGXUGGUMCE-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC6C))CC)CCCC=CCCC6C)CCCC6C)C))O))))))))C6CC%10))C))))))))C

Functional groups:
CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Bauerane triterpenoids

NP-Likeness score: 3.401

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Chemical structure download