Summary

IMPPAT Phytochemical identifier: IMPHY007663

Phytochemical name: Bavacoumestan B

Synonymous chemical names:
bavacoumestan b

External chemical identifiers:
CID:5321820

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Chemical structure information

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

InChI:
InChI=1S/C20H16O6/c1-20(2,23)16-6-9-5-12-15(8-13(9)24-16)25-18-11-4-3-10(21)7-14(11)26-19(22)17(12)18/h3-5,7-8,16,21,23H,6H2,1-2H3

InChIKey:
PUGPPUXRVZRDGR-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)oc=O)cc6occ5cccc6)OCC5)CO)C)C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CC4OCCC4CC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CC4CCCC4CC3C12

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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: 1.912

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Chemical structure download