Summary

IMPPAT Phytochemical identifier: IMPHY012601

Phytochemical name: Humulinone

Synonymous chemical names:
humulinone

External chemical identifiers:
CID:534962, ChEBI:175859

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Chemical structure information

SMILES:
CC(CC(=O)C1=C(O)C(C(C1=O)(O)C(=O)CC=C(C)C)(O)CC=C(C)C)C

InChI:
InChI=1S/C21H30O6/c1-12(2)7-8-16(23)21(27)19(25)17(15(22)11-14(5)6)18(24)20(21,26)10-9-13(3)4/h7,9,14,24,26-27H,8,10-11H2,1-6H3

InChIKey:
KXBNQEYVZSCSNH-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)C=CO)CCC5=O))O)C=O)CC=CC)C))))))O)CC=CC)C)))))))))C

Functional groups:
CC(=O)C1=C(O)CCC1=O, CC(C)=O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC1

Scaffold Graph/Node level:
OC1CCCC1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids)

NP-Likeness score: 1.802

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Chemical structure download