Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008903

Phytochemical name: Demethylwedelolactone

Synonymous chemical names:
Norwedelolactone, desmethyl wedelolactone, demethyl wedelolactone, norwedelolactone, demethylwedelolactone

External chemical identifiers:
CID:CID_5489605, ChEMBL:CHEMBL2089002, ZINC:ZINC000014726530, SureChEMBL:SCHEMBL3364302, MolPort-005-945-584

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O

InChI:
InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H

InChIKey:
LUTYTNLPIUCKBJ-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)oc=O)cc6occ5cccc6)O))O

Functional groups:
cO, coc, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3ccccc3c12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumestans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumestan

NP-Likeness score: 1.51

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Chemical structure download