Summary

IMPPAT Phytochemical identifier: IMPHY006690

Phytochemical name: Magnolol

Synonymous chemical names:
magnolol

External chemical identifiers:
CID:72300, ChEMBL:CHEMBL180920, ChEBI:6643, ZINC:ZINC000000001645, FDASRS:001E35HGVF, SureChEMBL:SCHEMBL132477, MolPort-002-507-434

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Chemical structure information

SMILES:
C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O

InChI:
InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2

InChIKey:
VVOAZFWZEDHOOU-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6)cccCC=C)))ccc6O))))))))O

Functional groups:
C=CC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Biphenyls and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 0.685

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Chemical structure download