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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( ...
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Standard InChI InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22 ...
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Standard InChI Key UDYKDZHZAKSYCO-UHFFFAOYSA-N

Structural Alerts

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

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 2.49 0 455.18 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
26 16 3 26 16 2


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 0.08

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 HMDB30602
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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