Summary

IMPPAT Phytochemical identifier: IMPHY006593

Phytochemical name: 4-Allylbenzene-1,2-diol

Synonymous chemical names:
4-allyl-pyrocatechol, hydroxychavicol

External chemical identifiers:
CID:70775, ChEMBL:CHEMBL111134, ZINC:ZINC000000586482, SureChEMBL:SCHEMBL43300, MolPort-002-507-057

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Chemical structure information

SMILES:
C=CCc1ccc(c(c1)O)O

InChI:
InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2

InChIKey:
FHEHIXJLCWUPCZ-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6)O))O

Functional groups:
C=CC, cO

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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: Benzenediols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.271

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Chemical structure download