Summary

IMPPAT Phytochemical identifier: IMPHY001038

Phytochemical name: Aucuparin

Synonymous chemical names:
aucaparin, aucuparin

External chemical identifiers:
CID:442508, ChEMBL:CHEMBL1079777, ChEBI:2920, FDASRS:18IC7401L0, SureChEMBL:SCHEMBL11223391

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)c1ccccc1

InChI:
InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3

InChIKey:
KCKBEANTNJGRCV-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OC))))cccccc6

Functional groups:
cO, 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: 0.191

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Chemical structure download