Summary

IMPPAT Phytochemical identifier: IMPHY005032

Phytochemical name: Isoegomaketone

Synonymous chemical names:
isoegomaketone

External chemical identifiers:
CID:5318556, ChEMBL:CHEMBL3357563, SureChEMBL:SCHEMBL11539531, MolPort-046-509-870

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Chemical structure information

SMILES:
CC(/C=C/C(=O)c1cocc1)C

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

InChIKey:
XEYCZVQIOJGCNL-ONEGZZNKSA-N

DeepSMILES:
CC/C=C/C=O)ccocc5))))))))C

Functional groups:
cC(=O)/C=C/C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 1.07

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Chemical structure download