Summary

IMPPAT Phytochemical identifier: IMPHY004585

Phytochemical name: Wedelolactone

Synonymous chemical names:
wedelolactone

External chemical identifiers:
CID:5281813, ChEMBL:CHEMBL97453, ChEBI:10037, ZINC:ZINC000006483512, FDASRS:0K6L725GNS, SureChEMBL:SCHEMBL601220, MolPort-003-960-187

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O

InChI:
InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3

InChIKey:
XQDCKJKKMFWXGB-UHFFFAOYSA-N

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

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

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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: 1.258

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Chemical structure download