Summary

IMPPAT Phytochemical identifier: IMPHY009060

Phytochemical name: Pongagallone B

Synonymous chemical names:
pongagallone b

External chemical identifiers:
CID:14483496, ZINC:ZINC000014677162

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Chemical structure information

SMILES:
COc1cc(OC)c(cc1C(=O)/C=C(/c1ccc2c(c1)OCO2)O)CC=C(C)C

InChI:
InChI=1S/C23H24O6/c1-14(2)5-6-16-9-17(22(27-4)12-21(16)26-3)19(25)11-18(24)15-7-8-20-23(10-15)29-13-28-20/h5,7-12,24H,6,13H2,1-4H3/b18-11-

InChIKey:
SLBZGVSJTQHLIP-WQRHYEAKSA-N

DeepSMILES:
COcccOC))ccc6C=O)/C=C/cccccc6)OCO5))))))))O))))))CC=CC)C

Functional groups:
CC=C(C)C, c1cOCO1, cC(=O)/C=C(/c)O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCC2OCOC2C1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC2CCCC2C1)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: 0.835

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Chemical structure download