Summary

IMPPAT Phytochemical identifier: IMPHY008464

Phytochemical name: Isodidymocarpin

Synonymous chemical names:
isodidymocarpin, isodidymocarpin(2',4'-dihydroxy-3',5',6'-trimethoxychalcone)

External chemical identifiers:
CID:21679828, ChEMBL:CHEMBL505666, ZINC:ZINC000014640457

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Chemical structure information

SMILES:
COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1OC)O)OC

InChI:
InChI=1S/C18H18O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)15(21)18(16)24-3/h4-10,20-21H,1-3H3/b10-9+

InChIKey:
VVRYLGPIHBOLAX-MDZDMXLPSA-N

DeepSMILES:
COccC=O)/C=C/cccccc6)))))))))cO)ccc6OC)))O))OC

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

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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: 0.956

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Chemical structure download