Summary

IMPPAT Phytochemical identifier: IMPHY000349

Phytochemical name: Pongachalcone I

Synonymous chemical names:
pongachalcone 1, pongachalcone i, pongachalkone i

External chemical identifiers:
CID:11056805, ChEMBL:CHEMBL3401055, ZINC:ZINC000014615956

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Chemical structure information

SMILES:
COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C/c1ccccc1)O

InChI:
InChI=1S/C21H20O4/c1-21(2)12-11-15-17(25-21)13-18(24-3)19(20(15)23)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3/b10-9+

InChIKey:
VLSXHSGQICXETC-MDZDMXLPSA-N

DeepSMILES:
COcccOCC)C)C=Cc6cc%10C=O)/C=C/cccccc6))))))))))O

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: 1.841

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Chemical structure download