Summary

IMPPAT Phytochemical identifier: IMPHY008007

Phytochemical name: Isochavibetol

Synonymous chemical names:
isochavibetol

External chemical identifiers:
CID:1781947, ZINC:ZINC000002127297, FDASRS:J6ECE44D0E, SureChEMBL:SCHEMBL1682625, MolPort-002-527-637

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Chemical structure information

SMILES:
C/C=C/c1ccc(c(c1)O)OC

InChI:
InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3+

InChIKey:
LHJZSWVADJCBNI-ONEGZZNKSA-N

DeepSMILES:
C/C=C/cccccc6)O))OC

Functional groups:
c/C=C/C, 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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.091

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Chemical structure download