Summary

IMPPAT Phytochemical identifier: IMPHY008504

Phytochemical name: 3,4,5-Trimethoxy-1,1'-biphenyl

Synonymous chemical names:
methoxy aucuparin

External chemical identifiers:
CID:46186838, ChEMBL:CHEMBL1080123, SureChEMBL:SCHEMBL8420787

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)c1ccccc1

InChI:
InChI=1S/C15H16O3/c1-16-13-9-12(11-7-5-4-6-8-11)10-14(17-2)15(13)18-3/h4-10H,1-3H3

InChIKey:
FZELAUWRSAKWRF-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OC))))cccccc6

Functional groups:
cOC

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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: Terphenyls

NP Classifier Class: p-Terphenyls

NP-Likeness score: -0.02

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Chemical structure download