Summary

IMPPAT Phytochemical identifier: IMPHY002761

Phytochemical name: isogemichalcone C

Synonymous chemical names:
isogemichalcone c

External chemical identifiers:
CID:10143276, ChEMBL:CHEMBL463638, ZINC:ZINC000044387426

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)OC/C(=C/Cc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(cc2O)O)/C)ccc1O

InChI:
InChI=1S/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3/b12-7+,14-5+,18-3+

InChIKey:
OFKHJNZDWNKYOY-MNYVGDBSSA-N

DeepSMILES:
COccc/C=C/C=O)OC/C=C/CccO)cccc6O))C=O)/C=C/cccccc6O)))O)))))))))))))))/C)))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC=CCc1cccc(C(=O)C=Cc2ccccc2)c1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCCCC1CCCC(C(O)CCC2CCCCC2)C1

Scaffold Graph level:
CC(CCCCCC1CCCC(C(C)CCC2CCCCC2)C1)CCC1CCCCC1

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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: 1.163

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Chemical structure download