Summary

IMPPAT Phytochemical identifier: IMPHY012453

Phytochemical name: 3,5,6-Trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

Synonymous chemical names:
adhumulone

External chemical identifiers:
CID:193681, ChEBI:143242, SureChEMBL:SCHEMBL12327984

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Chemical structure information

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

InChI:
InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3

InChIKey:
LDXMPKMQIKGJFN-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)C=CO)C=CCC6=O))O)CC=CC)C)))))O))CC=CC)C))))))))C

Functional groups:
CC(=O)C1=C(O)C(C)=C(O)CC1=O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC=CC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids, Phloroglucinols

NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids), Prenylated,geranylated phloroglucinols

NP-Likeness score: 2.119

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Chemical structure download