Summary

IMPPAT Phytochemical identifier: IMPHY002647

Phytochemical name: [7]-Paradol

Synonymous chemical names:
7-paradol

External chemical identifiers:
CID:13733135, ChEMBL:CHEMBL431200, ChEBI:174779, ZINC:ZINC000038157245, SureChEMBL:SCHEMBL4883880

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Chemical structure information

SMILES:
CCCCCCCCC(=O)CCc1ccc(c(c1)OC)O

InChI:
InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h11,13-14,20H,3-10,12H2,1-2H3

InChIKey:
CNKCFVAEACZBPL-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC=O)CCcccccc6)OC)))O

Functional groups:
CC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Catechols with side chains

NP-Likeness score: 0.935

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Chemical structure download