Summary

IMPPAT Phytochemical identifier: IMPHY005436

Phytochemical name: Geraldone

Synonymous chemical names:
geraldone

External chemical identifiers:
CID:5281618, ChEMBL:CHEMBL3330639, ChEBI:5326, ZINC:ZINC000006483757, SureChEMBL:SCHEMBL9663466

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2)O

InChI:
InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3

InChIKey:
OUMMPAFEQHTYIZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))ccc=O)cco6)cccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.015

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Chemical structure download