ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL403236
CHEMBL403236
Compound Name OENIN
ChEMBL Synonyms Malvidin Glucoside | Malvidin 3-Glucoside | Oenin
Max Phase 0
Trade Names
Molecular Formula C23H25O12

Additional synonyms for CHEMBL403236 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(cc(OC)c1O)c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]4O[C@H](CO)[C ...
Download SMILES
Standard InChI InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-1 ...
Download InChI
Standard InChI Key PXUQTDZNOHRWLI-OXUVVOBNSA-O

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL403236

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
493.4 493.1346 1.32 6 189.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 7 2 12 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - - - 3 35 0.25

Structural Alerts

There are 5 structural alerts for CHEMBL403236. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PXUQTDZNOHRWLI-OXUVVOBNSA-O
Wikipedia Oenin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL403236



ACToR 18470-06-9
Brenda 23247 44396 17666 60579
ChEBI 31799
EPA CompTox Dashboard DTXSID30332124
Human Metabolome Database HMDB0030777
IBM Patent System 40D6C8508864C7E6622C562EB6A6C9CC
KEGG Ligand C12140
Metabolights MTBLC31799
Nikkaji J215.860D
PubChem 443652
PubChem: Thomson Pharma 85191463
SureChEMBL SCHEMBL6139047
ZINC ZINC000004102356

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PXUQTDZNOHRWLI-OXUVVOBNSA-O spacer
spacer