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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL501154
CHEMBL501154
Compound Name CHEBULINIC ACID
ChEMBL Synonyms Chebulinic Acid
Max Phase 0
Trade Names
Molecular Formula C41H32O27

Additional synonyms for CHEMBL501154 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@H]1[C@H]2[C@@H](CC(=O)O)C(=O)O[C@@H]3[C@@H](COC(=O)c4cc( ...
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Standard InChI InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-2 ...
Download InChI
Standard InChI Key YGVHOSGNOYKRIH-JHSYUSIXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL501154

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
956.7 956.1131 0.02 9 447.09 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
26 13 3 27 13 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.14 - 1.29 -3.04 4 68 0.05

Structural Alerts

There are 10 structural alerts for CHEMBL501154. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YGVHOSGNOYKRIH-JHSYUSIXSA-N
Wikipedia Chebulinic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL501154



BindingDB 50377925
PubChem 452240
ZINC ZINC000169356891

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