Summary

IMPPAT Phytochemical identifier: IMPHY009034

Phytochemical name: boeravinone A

Synonymous chemical names:
boeravinone a

External chemical identifiers:
CID:14018346, ChEMBL:CHEMBL223681, SureChEMBL:SCHEMBL3321069

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Chemical structure information

SMILES:
COC1Oc2ccccc2-c2c1oc1cc(O)c(c(c1c2=O)O)C

InChI:
InChI=1S/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3

InChIKey:
TXTGITRXQUOAJM-UHFFFAOYSA-N

DeepSMILES:
COCOcccccc6-cc%10occcO)ccc6c%10=O)))O))C

Functional groups:
c=O, cO, cOC(c)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3ccccc13)COc1ccccc1-2

Scaffold Graph/Node level:
OC1C2CCCCC2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCCCC2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumaronochromones, Rotenoids

NP-Likeness score: 1.981

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Chemical structure download