Summary

IMPPAT Phytochemical identifier: IMPHY008618

Phytochemical name: Isoderrone

Synonymous chemical names:
isoderrone

External chemical identifiers:
CID:14237660, ChEMBL:CHEMBL4083295, ChEBI:69748, ZINC:ZINC000014559467, MolPort-039-338-543

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C

InChI:
InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3

InChIKey:
WTNXJYOYGPGIJK-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))cccccc6)C=CCO6)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.121

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Chemical structure download