Summary

IMPPAT Phytochemical identifier: IMPHY010675

Phytochemical name: (6S)-6-methyl-5-(3-oxobutyl)-2-propan-2-ylidenecyclohept-4-en-1-one

Synonymous chemical names:
curcumadione

External chemical identifiers:
CID:21769417, ZINC:ZINC000014884878, SureChEMBL:SCHEMBL22804984

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Chemical structure information

SMILES:
CC(=O)CCC1=CCC(=C(C)C)C(=O)C[C@@H]1C

InChI:
InChI=1S/C15H22O2/c1-10(2)14-8-7-13(6-5-12(4)16)11(3)9-15(14)17/h7,11H,5-6,8-9H2,1-4H3/t11-/m0/s1

InChIKey:
JWUVBGKPYDWLJC-NSHDSACASA-N

DeepSMILES:
CC=O)CCC=CCC=CC)C))C=O)C[C@@H]7C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC=CCCC1=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: Germacrane sesquiterpenoids

NP-Likeness score: 1.989

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Chemical structure download