Summary

IMPPAT Phytochemical identifier: IMPHY007205

Phytochemical name: Lupulone

Synonymous chemical names:
lupulon, lupulone

External chemical identifiers:
CID:68051, ChEBI:6574, SureChEMBL:SCHEMBL819253, MolPort-046-196-932

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Chemical structure information

SMILES:
CC(=CCC1=C(O)C(C(=O)C(=C1O)C(=O)CC(C)C)(CC=C(C)C)CC=C(C)C)C

InChI:
InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3

InChIKey:
LSDULPZJLTZEFD-UHFFFAOYSA-N

DeepSMILES:
CC=CCC=CO)CC=O)C=C6O))C=O)CCC)C))))))CC=CC)C))))CC=CC)C)))))))))C

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

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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 acids and derivatives

ClassyFire Class: Vinylogous acids

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids)

NP-Likeness score: 1.75

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Chemical structure download