Summary

IMPPAT Phytochemical identifier: IMPHY007317

Phytochemical name: 4-Allylphenol

Synonymous chemical names:
4-allyl-phenol, 4-allylphenol, allyl phenol (chavicol), chavicol, chavicol-(4-allyl phenol)

External chemical identifiers:
CID:68148, ChEMBL:CHEMBL108862, ChEBI:50158, ZINC:ZINC000001565456, FDASRS:Q5ER4K6969, SureChEMBL:SCHEMBL30870, MolPort-006-111-494

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Chemical structure information

SMILES:
C=CCc1ccc(cc1)O

InChI:
InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2

InChIKey:
RGIBXDHONMXTLI-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6))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: 1-hydroxy-2-unsubstituted benzenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.07

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Chemical structure download