Summary

IMPPAT Phytochemical identifier: IMPHY014208

Phytochemical name: 4,2',4'-Trihydroxy-3',5'-diprenylchalcone

Synonymous chemical names:
medicagenin

External chemical identifiers:
CID:11176827, ChEMBL:CHEMBL403930, ZINC:ZINC000028975476

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Chemical structure information

SMILES:
CC(=CCc1cc(C(=O)/C=C/c2ccc(cc2)O)c(c(c1O)CC=C(C)C)O)C

InChI:
InChI=1S/C25H28O4/c1-16(2)5-10-19-15-22(25(29)21(24(19)28)13-6-17(3)4)23(27)14-9-18-7-11-20(26)12-8-18/h5-9,11-12,14-15,26,28-29H,10,13H2,1-4H3/b14-9+

InChIKey:
RWWHVUOFLZULHS-NTEUORMPSA-N

DeepSMILES:
CC=CCcccC=O)/C=C/cccccc6))O))))))))ccc6O))CC=CC)C)))))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: 1.281

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Chemical structure download