Summary

IMPPAT Phytochemical identifier: IMPHY006245

Phytochemical name: Desmethylxanthohumol

Synonymous chemical names:
2,2',4,4'-tetrahydroxy-3-(3-methyl-2-butenyl)-chalcone

External chemical identifiers:
CID:6443339, ChEMBL:CHEMBL466143, ChEBI:80489, ZINC:ZINC000005158935, SureChEMBL:SCHEMBL1023989, MolPort-039-339-004

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)O)C

InChI:
InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+

InChIKey:
FUSADYLVRMROPL-UXBLZVDNSA-N

DeepSMILES:
CC=CCccO)cccc6O))C=O)/C=C/cccccc6))O)))))))))O)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.671

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Chemical structure download