Summary

IMPPAT Phytochemical identifier: IMPHY008474

Phytochemical name: Isoxanthohumol

Synonymous chemical names:
isoxanthohumol

External chemical identifiers:
CID:513197, ChEMBL:CHEMBL492828, ChEBI:171798, SureChEMBL:SCHEMBL904557, MolPort-039-337-096

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Chemical structure information

SMILES:
COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1)O)CC=C(C)C

InChI:
InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3

InChIKey:
YKGCBLWILMDSAV-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6C=O)CCO6)cccccc6))O))))))))))CC=CC)C

Functional groups:
CC=C(C)C, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.143

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Chemical structure download