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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL607711
CHEMBL607711
Compound Name VESCALAGIN
ChEMBL Synonyms Vescalagin
Max Phase 0
Trade Names
Molecular Formula C41H26O26

Additional synonyms for CHEMBL607711 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1C2OC(=O)c3c1c(O)c(O)c(O)c3c4c(O)c(O)c(O)c5c4C(=O)OC2C6OC( ...
Download SMILES
Standard InChI InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22 ...
Download InChI
Standard InChI Key UDYKDZHZAKSYCO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL607711

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
934.6 934.0712 1.32 0 455.18 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
26 16 3 26 16 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.16 - 2.63 -1.83 5 67 0.06

Structural Alerts

There are 9 structural alerts for CHEMBL607711. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UDYKDZHZAKSYCO-UHFFFAOYSA-N
Wikipedia Castalagin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL607711



ACToR 4076-50-0 36001-47-5 24312-00-3
Human Metabolome Database HMDB0030602
IBM Patent System 30A1A272E8F79A31127454D5E6F2DF54
PubChem 168165
SureChEMBL SCHEMBL12477174

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