Summary

IMPPAT Phytochemical identifier: IMPHY002179

Phytochemical name: Humuladienone

Synonymous chemical names:
humuladienone, humuladienone*

External chemical identifiers:
CID:101297706

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Chemical structure information

SMILES:
C/C/1=C/CC(C)(C)/C=CCC(C(=O)CC1)C

InChI:
InChI=1S/C15H24O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10,13H,6-8,11H2,1-4H3/b10-5-,12-9-

InChIKey:
XWFINABYEHNSEP-CGBKSYCJSA-N

DeepSMILES:
C/C=C/CCC)C)/C=CCCC=O)CC%11)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC=CCCC=CCC1

Scaffold Graph/Node level:
OC1CCCCCCCCCC1

Scaffold Graph level:
CC1CCCCCCCCCC1

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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: Humulane sesquiterpenoids

NP-Likeness score: 2.887

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Chemical structure download