Summary

IMPPAT Phytochemical identifier: IMPHY001091

Phytochemical name: Sophoraisoflavone A

Synonymous chemical names:
allolicoisoflavone b, sophoraisoflavone a

External chemical identifiers:
CID:10383349, ChEMBL:CHEMBL4069449, ZINC:ZINC000014711695

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c2c1OC(C)(C)C=C2)O

InChI:
InChI=1S/C20H16O6/c1-20(2)6-5-12-14(22)4-3-11(19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-9,21-23H,1-2H3

InChIKey:
RIDRQWKYWXHAOD-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))cccccc6OCC)C)C=C6))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2cccc3c2OCC=C3)coc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OCC1C1CCCC2CCCOC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCC2CCCCC21

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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: 2.393

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Chemical structure download