Summary

IMPPAT Phytochemical identifier: IMPHY007888

Phytochemical name: Edgeworthin

Synonymous chemical names:
edgeworthin

External chemical identifiers:
CID:5491526, ChEMBL:CHEMBL462972, SureChEMBL:SCHEMBL3943410

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc(cc2)Oc1cc2cc(O)c(cc2oc1=O)O

InChI:
InChI=1S/C18H10O7/c19-12-5-10-6-16(18(22)25-15(10)8-13(12)20)23-11-3-1-9-2-4-17(21)24-14(9)7-11/h1-8,19-20H

InChIKey:
IBZKIELXVOINHR-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6))OcccccO)ccc6oc%10=O)))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(Oc3cc4ccccc4oc3=O)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OC3CC4CCCCC4OC3O)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CC3CC4CCCCC4CC3C)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.721

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Chemical structure download