Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001132

Phytochemical name: Robinetin

Synonymous chemical names:
robinetin, Robinetin

External chemical identifiers:
CID:CID_5281692, ChEMBL:CHEMBL170405, ChEBI:CHEBI:8876, ZINC:ZINC000004098600, FDASRS:KJ6DBC4U7E, SureChEMBL:SCHEMBL217743, MolPort-004-960-055

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H

InChIKey:
SOEDEYVDCDYMMH-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occc6=O))O))cccO)ccc6)O))O

Functional groups:
cO, coc, c=O

Link to spectral information:
MSBNK-BS-BS003428, MSBNK-BS-BS003429, MSBNK-BS-BS003430, MSBNK-BS-BS003431, MSBNK-BS-BS003432, MSBNK-BS-BS003433

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.335

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Chemical structure download