Summary

IMPPAT Phytochemical identifier: IMPHY005205

Phytochemical name: 2',4'-Dihydroxy-2,3',6'-trimethoxychalcone

Synonymous chemical names:
2',4'-dihydroxy-2,3',6'-trimethoxychalcone, 2',4-dihydroxy-4'-methoxy-5'-formylchalcone

External chemical identifiers:
CID:21636239, ZINC:ZINC000059773784, MolPort-023-298-868

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1OC)O)OC

InChI:
InChI=1S/C18H18O6/c1-22-14-7-5-4-6-11(14)8-9-12(19)16-15(23-2)10-13(20)18(24-3)17(16)21/h4-10,20-21H,1-3H3/b9-8+

InChIKey:
CRKKMWPCJTZZRE-CMDGGOBGSA-N

DeepSMILES:
COcccO)ccc6C=O)/C=C/cccccc6OC))))))))))))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: 0.796

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Chemical structure download