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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL442911
CHEMBL442911
Compound Name
ChEMBL Synonyms (+)-Vitisin C
Max Phase 0
Trade Names
Molecular Formula C56H42O12

Additional synonyms for CHEMBL442911 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(cc1)[C@@H]2Oc3ccc(\C=C\c4cc(O)cc5O[C@@H]([C@@H](c6cc( ...
Download SMILES
Standard InChI InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60) ...
Download InChI
Standard InChI Key WZKKRZSJTLGPHH-WHSOPTDBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL442911

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
906.9 906.2676 10.7 8 209.75 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 9 4 12 9 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.25 - 5.06 5.06 8 68 0.07

Structural Alerts

There are 4 structural alerts for CHEMBL442911. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WZKKRZSJTLGPHH-WHSOPTDBSA-N
Wikipedia Vitisin_C

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442911



EPA CompTox Dashboard DTXSID10583213
Nikkaji J1.375.266D
PubChem 16145527
PubChem: Thomson Pharma 15659943
ZINC ZINC000150365415

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/WZKKRZSJTLGPHH-WHSOPTDBSA-N spacer
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