Summary

IMPPAT Phytochemical identifier: IMPHY009053

Phytochemical name: Pongagallone A

Synonymous chemical names:
pongagallone a

External chemical identifiers:
CID:14483495, ZINC:ZINC000014677160

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Chemical structure information

SMILES:
COc1cc(OC)c(cc1C(=O)/C=C(/c1ccccc1)O)CC=C(C)C

InChI:
InChI=1S/C22H24O4/c1-15(2)10-11-17-12-18(22(26-4)14-21(17)25-3)20(24)13-19(23)16-8-6-5-7-9-16/h5-10,12-14,23H,11H2,1-4H3/b19-13-

InChIKey:
HYEHSSXMOHMVLQ-UYRXBGFRSA-N

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

Functional groups:
CC=C(C)C, cC(=O)/C=C(/c)O, 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: 0.831

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Chemical structure download