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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) ...
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Standard InChI InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-3 ...
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Standard InChI Key HGJXAVROWQLCTP-YABCKIEDSA-N

Structural Alerts

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

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

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
BindinDB 50366290
KEGG Ligand C10214
PubChem 442674
PubChem: Thomson Pharma 16874475

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