Summary

IMPPAT Phytochemical identifier: IMPHY006372

Phytochemical name: Bakuchiol

Synonymous chemical names:
(+)-bakuchiol, bakuchiol

External chemical identifiers:
CID:5468522, ChEMBL:CHEMBL262344, ZINC:ZINC000001644304, FDASRS:OT12HJU3AR, SureChEMBL:SCHEMBL9921172, MolPort-004-960-060

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Chemical structure information

SMILES:
C=C[C@@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C

InChI:
InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1

InChIKey:
LFYJSSARVMHQJB-QIXNEVBVSA-N

DeepSMILES:
C=C[C@@]/C=C/cccccc6))O)))))))CCC=CC)C)))))C

Functional groups:
C=CC, CC=C(C)C, c/C=C/C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids, Terpenoids

NP-Likeness score: 1.879

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Chemical structure download