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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL525240
CHEMBL525240
Compound Name CHEBULAGIC ACID
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C41H30O27

Additional synonyms for CHEMBL525240 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]4COC(=O)c5cc(O) ...
Download SMILES
Standard InChI InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-3 ...
Download InChI
Standard InChI Key HGJXAVROWQLCTP-YABCKIEDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL525240

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
954.7 954.0974 1.71 5 447.09 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
27 13 3 27 13 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.12 - 1.47 -3.16 4 68 0.08

Structural Alerts

There are 10 structural alerts for CHEMBL525240. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HGJXAVROWQLCTP-YABCKIEDSA-N
Wikipedia Chebulagic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL525240



ACToR 23094-71-5
BindingDB 50366290
ChEBI 3583
KEGG Ligand C10214
PubChem 442674
PubChem: Thomson Pharma 16874475
ZINC ZINC000169293868

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