Summary

IMPPAT Phytochemical identifier: IMPHY003184

Phytochemical name: Pongapin

Synonymous chemical names:
pongapin

External chemical identifiers:
CID:3083586, ChEMBL:CHEMBL577397, SureChEMBL:SCHEMBL17554011

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)ccc1c2cco1)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C19H12O6/c1-21-19-16(20)12-3-5-13-11(6-7-22-13)18(12)25-17(19)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3

InChIKey:
IGFBIJDAWSAJIF-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cccc6cco5))))))))))cccccc6)OCO5

Functional groups:
c1cOCO1, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12

Scaffold Graph/Node level:
OC1CC(C2CCC3OCOC3C2)OC2C1CCC1OCCC12

Scaffold Graph level:
CC1CC(C2CCC3CCCC3C2)CC2C1CCC1CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 0.9

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Chemical structure download