Summary

IMPPAT Phytochemical identifier: IMPHY000086

Phytochemical name: Pongaglabrone

Synonymous chemical names:
pongaglabrone

External chemical identifiers:
CID:10957726, ChEMBL:CHEMBL583961, ZINC:ZINC000014677168

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Chemical structure information

SMILES:
O=c1cc(oc2c1ccc1c2cco1)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C18H10O5/c19-13-8-16(10-1-3-15-17(7-10)22-9-21-15)23-18-11(13)2-4-14-12(18)5-6-20-14/h1-8H,9H2

InChIKey:
OLRNTGNFKYRPHW-UHFFFAOYSA-N

DeepSMILES:
O=cccocc6cccc6cco5))))))))))cccccc6)OCO5

Functional groups:
c1cOCO1, c=O, 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: Flavones

NP-Likeness score: 0.798

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Chemical structure download