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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL497001
CHEMBL497001
Compound Name ALOIN
ChEMBL Synonyms Aloin A | ALOIN
Max Phase 0
Trade Names
Molecular Formula C21H22O9

Additional synonyms for CHEMBL497001 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C2c3cccc(O)c3C(=O)c ...
Download SMILES
Standard InChI InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7- ...
Download InChI
Standard InChI Key AFHJQYHRLPMKHU-CGISPIQUSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL497001

Molecule Features

CHEMBL497001 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ALOIN
The Cochrane Collaboration ALOIN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL497001. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 1.000
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 1.000
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.999
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.997
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 0.990
CHEMBL1781 DNA topoisomerase I Homo sapiens 0.974
CHEMBL261 Carbonic anhydrase I Homo sapiens 0.970
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.838
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.373
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.314



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 1.000
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 1.000
CHEMBL2980 Arachidonate 5-lipoxygenase Bos taurus 1.000
CHEMBL261 Carbonic anhydrase I Homo sapiens 1.000
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 1.000
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 1.000
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 1.000
CHEMBL205 Carbonic anhydrase II Homo sapiens 1.000
CHEMBL1781 DNA topoisomerase I Homo sapiens 1.000
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 1.000
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 0.999
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 0.997
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.996
CHEMBL1973 Tyrosinase Homo sapiens 0.990
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 0.982
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.978
CHEMBL2885 Carbonic anhydrase III Homo sapiens 0.966
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.936
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.908

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
418.4 418.1264 -0.4 3 167.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 7 1 9 7 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.12 - .94 .3 2 30 0.35

Structural Alerts

There are 1 structural alerts for CHEMBL497001. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AFHJQYHRLPMKHU-CGISPIQUSA-N
Wikipedia Aloin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL497001



BindingDB 50269016
ChEBI 73222
Nikkaji J1.791.627K
PubChem 9866696
PubChem: Thomson Pharma 14831507 15402813
SureChEMBL SCHEMBL4974144

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