Summary

IMPPAT Phytochemical identifier: IMPHY005057

Phytochemical name: Isoeugenitol

Synonymous chemical names:
2,8-dimethyl-5,7-dihydroxychromone(isoeugenitol), isoeugenitol, isoeugenitol (2,8-dimethyl-5,7-dihydroxy-chromone)

External chemical identifiers:
CID:5318562, ChEMBL:CHEMBL1371435, ChEBI:92103, ZINC:ZINC000003472623, SureChEMBL:SCHEMBL18517012

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Chemical structure information

SMILES:
Cc1cc(=O)c2c(o1)c(C)c(cc2O)O

InChI:
InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3

InChIKey:
XSSGQRFNGHRFBC-UHFFFAOYSA-N

DeepSMILES:
Cccc=O)cco6)cC)ccc6O)))O

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2ccccc12

Scaffold Graph/Node level:
OC1CCOC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.704

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Chemical structure download