Summary

IMPPAT Phytochemical identifier: IMPHY005008

Phytochemical name: Isodemethylwedelolactone

Synonymous chemical names:
isodemethylwedelolactone

External chemical identifiers:
CID:5318547, ZINC:ZINC000014726551, MolPort-039-339-151

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)c1oc3c(c1c(=O)o2)cc(c(c3)O)O

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

InChIKey:
OBEHELRBTWMPHI-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)coccc5c=O)o9)))cccc6)O))O

Functional groups:
c=O, cO, 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: 1.652

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Chemical structure download