Summary

IMPPAT Phytochemical identifier: IMPHY002578

Phytochemical name: Sophoracoumestan A

Synonymous chemical names:
sophoracoumestan a

External chemical identifiers:
CID:14630492, ChEBI:166609, ZINC:ZINC000014711585

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OC(C=C1)(C)C

InChI:
InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)23-18-12-4-3-11(21)8-15(12)24-19(22)17(13)18/h3-9,21H,1-2H3

InChIKey:
JOMJKDWBAPDZIF-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)oc=O)cc6occ5cccc6)OCC=C6))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3cc4c(cc3c12)C=CCO4

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CC4OCCCC4CC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CC4CCCCC4CC3C12

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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: 2.093

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Chemical structure download