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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( ...
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Standard InChI InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60) ...
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Standard InChI Key WZKKRZSJTLGPHH-WHSOPTDBSA-N

Structural Alerts

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

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

Compound Cross References

ChemSpider ChemSpider:WZKKRZSJTLGPHH-WHSOPTDBSA-N
Wikipedia Vitisin_C

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442911



Nikkaji J1.375.266D
PubChem 16145527
PubChem: Thomson Pharma 15659943

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