Summary

IMPPAT Phytochemical identifier: IMPHY001804

Phytochemical name: boeravinone E

Synonymous chemical names:
boeravinone e

External chemical identifiers:
CID:11537197, ChEMBL:CHEMBL222274, SureChEMBL:SCHEMBL13335931, MolPort-039-141-812

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Chemical structure information

SMILES:
Oc1ccc2-c3c(C(Oc2c1)O)oc1c(c3=O)c(O)c(c(c1)O)C

InChI:
InChI=1S/C17H12O7/c1-6-9(19)5-11-13(14(6)20)15(21)12-8-3-2-7(18)4-10(8)24-17(22)16(12)23-11/h2-5,17-20,22H,1H3

InChIKey:
NCWLTPKGFNPAMP-UHFFFAOYSA-N

DeepSMILES:
Occcc-ccCOc6c%10)))O))occc6=O))cO)ccc6)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: Rotenoids

NP-Likeness score: 2.363

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Chemical structure download