Summary

IMPPAT Phytochemical identifier: IMPHY001430

Phytochemical name: Bicyclo(4.1.0)heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)-

Synonymous chemical names:
curcumenone

External chemical identifiers:
CID:153845, ChEBI:81130, ZINC:ZINC000005158468, SureChEMBL:SCHEMBL3300327, MolPort-046-153-788

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Chemical structure information

SMILES:
CC(=O)CC[C@@H]1[C@@H]2[C@@]1(C)CC(=O)C(=C(C)C)C2

InChI:
InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3/t12-,13-,15+/m1/s1

InChIKey:
HUZJLWLCLJEXEL-NFAWXSAZSA-N

DeepSMILES:
CC=O)CC[C@@H][C@@H][C@@]3C)CC=O)C=CC)C))C6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CC2CC1=O

Scaffold Graph/Node level:
CC1CC2CC2CC1O

Scaffold Graph level:
CC1CC2CC2CC1C

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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: Carabrane sesquiterpenoids

NP-Likeness score: 2.722

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Chemical structure download