Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010807

Phytochemical name: Humulone

Synonymous chemical names:
humulon, humulone

External chemical identifiers:
CID:CID_442911, ChEMBL:CHEMBL3814665, ChEBI:CHEBI:5769, ZINC:ZINC000100071914, SureChEMBL:SCHEMBL144835

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Chemical structure information

SMILES:
CC(=CCC1=C(O)[C@](C(=O)C(=C1O)C(=O)CC(C)C)(O)CC=C(C)C)C

InChI:
InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1

InChIKey:
VMSLCPKYRPDHLN-OAQYLSRUSA-N

DeepSMILES:
CC=CCC=CO)[C@]C=O)C=C6O))C=O)CCC)C))))))O)CC=CC)C)))))))))C

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

Link to spectral information:
MSBNK-BS-BS003094, MSBNK-BS-BS003095, MSBNK-BS-BS003096, MSBNK-BS-BS003097

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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

NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids)

NP-Likeness score: 2.015

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Chemical structure download