Summary

IMPPAT Phytochemical identifier: IMPHY000579

Phytochemical name: Pongachalcone II

Synonymous chemical names:
pongachalcone il, pongachalkone ii

External chemical identifiers:
CID:10712965, ChEMBL:CHEMBL463206, ZINC:ZINC000014557873

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(O3)(C)C)ccc1O

InChI:
InChI=1S/C21H20O5/c1-21(2)11-10-15-18(26-21)9-6-14(20(15)24)16(22)7-4-13-5-8-17(23)19(12-13)25-3/h4-12,23-24H,1-3H3/b7-4+

InChIKey:
WNUBZQVPFKTBOZ-QPJJXVBHSA-N

DeepSMILES:
COccc/C=C/C=O)cccccc6O))C=CCO6)C)C))))))))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OCCCC2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CCCCC2C1

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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: 1.76

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Chemical structure download