Summary

IMPPAT Phytochemical identifier: IMPHY013225

Phytochemical name: Puerol A

Synonymous chemical names:
puerol a

External chemical identifiers:
CID:14691941, ChEMBL:CHEMBL3609498, SureChEMBL:SCHEMBL15537414

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Chemical structure information

SMILES:
Oc1ccc(cc1)CC1OC(=O)C=C1c1ccc(cc1O)O

InChI:
InChI=1S/C17H14O5/c18-11-3-1-10(2-4-11)7-16-14(9-17(21)22-16)13-6-5-12(19)8-15(13)20/h1-6,8-9,16,18-20H,7H2

InChIKey:
AYXZYYUMEUUTRQ-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))CCOC=O)C=C5cccccc6O)))O

Functional groups:
cC1=CC(=O)OC1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(c2ccccc2)C(Cc2ccccc2)O1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C(CC2CCCCC2)O1

Scaffold Graph level:
CC1CC(CC2CCCCC2)C(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Benzenediols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.778

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Chemical structure download