Summary

IMPPAT Phytochemical identifier: IMPHY002576

Phytochemical name: Isocurcumadione

Synonymous chemical names:
isocurcumadione

External chemical identifiers:
CID:14543213

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Chemical structure information

SMILES:
CC(=O)CCC1CCC(=C(C)C)C(=O)C=C1C

InChI:
InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h9,13H,5-8H2,1-4H3

InChIKey:
XXFPSLVWNRANRW-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCCCC=CC)C))C=O)C=C7C

Functional groups:
CC(C)=CC(=O)C(C)=C(C)C, CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC=CC1=O

Scaffold Graph/Node level:
CC1CCCCCC1O

Scaffold Graph level:
CC1CCCCCC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 1.576

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Chemical structure download