Summary

IMPPAT Phytochemical identifier: IMPHY008993

Phytochemical name: boeravinone B

Synonymous chemical names:
boeravinone b

External chemical identifiers:
CID:14018348, ChEMBL:CHEMBL376240, SureChEMBL:SCHEMBL3320676, MolPort-039-141-811

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Chemical structure information

SMILES:
OC1Oc2ccccc2-c2c1oc1cc(O)c(c(c1c2=O)O)C

InChI:
InChI=1S/C17H12O6/c1-7-9(18)6-11-13(14(7)19)15(20)12-8-4-2-3-5-10(8)23-17(21)16(12)22-11/h2-6,17-19,21H,1H3

InChIKey:
YVVDYYFGAWQOGB-UHFFFAOYSA-N

DeepSMILES:
OCOcccccc6-cc%10occcO)ccc6c%10=O)))O))C

Functional groups:
c=O, cO, cOC(c)O, 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: 2.04

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Chemical structure download