Summary

IMPPAT Phytochemical identifier: IMPHY001740

Phytochemical name: 12,13-Epoxybakuchiol

Synonymous chemical names:
2,3-epoxybakuchiol

External chemical identifiers:
CID:15818782, ChEMBL:CHEMBL405046

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Chemical structure information

SMILES:
C=C[C@@](/C=C/c1ccc(cc1)O)(CCC1OC1(C)C)C

InChI:
InChI=1S/C18H24O2/c1-5-18(4,13-11-16-17(2,3)20-16)12-10-14-6-8-15(19)9-7-14/h5-10,12,16,19H,1,11,13H2,2-4H3/b12-10+/t16?,18-/m0/s1

InChIKey:
WHJYECILXDIKJA-AVNQGEAYSA-N

DeepSMILES:
C=C[C@@]/C=C/cccccc6))O)))))))CCCOC3C)C))))))C

Functional groups:
C=CC, CC1OC1(C)C, c/C=C/C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)CCCC1CO1

Scaffold Graph/Node level:
C1CCC(CCCCCC2CO2)CC1

Scaffold Graph level:
C1CCC(CCCCCC2CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Styrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.976

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Chemical structure download