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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL462997
CHEMBL462997
Compound Name SALICIN
ChEMBL Synonyms SALICIN
Max Phase 0
Trade Names
Molecular Formula C13H18O7

Additional synonyms for CHEMBL462997 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(1 ...
Download InChI
Standard InChI Key NGFMICBWJRZIBI-UJPOAAIJSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL462997

Molecule Features

CHEMBL462997 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov SALICIN
The Cochrane Collaboration SALICIN

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 CHEMBL462997. 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
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.968
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.906
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.820
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.708
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.665
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.447
CHEMBL2864 6-O-methylguanine-DNA methyltransferase Homo sapiens 0.413
CHEMBL4081 Coagulation factor III Homo sapiens 0.307
CHEMBL3589 Adenosine kinase Homo sapiens 0.240



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL4979 Sodium/glucose cotransporter 1 Homo sapiens 1.000
CHEMBL1973 Tyrosinase Homo sapiens 1.000
CHEMBL2982 Adenosine kinase Toxoplasma gondii 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 1.000
CHEMBL5939 Endoplasmic reticulum aminopeptidase 1 Homo sapiens 1.000
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.991
CHEMBL2966 Adenosine deaminase Bos taurus 0.990
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.971
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.964
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.948
CHEMBL3318 Tyrosinase Agaricus bisporus 0.912
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 0.888
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.841
CHEMBL1820 Thymidine kinase Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) 0.837
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.813
CHEMBL3589 Adenosine kinase Homo sapiens 0.726

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
286.3 286.1053 -1.64 4 119.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.8 - -1.23 -1.23 1 20 0.45

Structural Alerts

There are 1 structural alerts for CHEMBL462997. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NGFMICBWJRZIBI-UJPOAAIJSA-N
PubChem SID: 26754404 SID: 50086599

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL462997



Brenda 828 47596 152466 142461
ChEBI 17814
eMolecules 531385
EPA CompTox Dashboard DTXSID10883326
FDA SRS 4649620TBZ
Human Metabolome Database HMDB0003546
IBM Patent System B00C83CD062F6A8ADA67C07919998BFB
KEGG Ligand C01451
LINCS LSM-3442
Mcule MCULE-4540152608 MCULE-8469382160
Metabolights MTBLC17814
MolPort MolPort-000-701-569
Nikkaji J5.634K
PDBe SA0
PubChem 439503
PubChem: Thomson Pharma 14824655
Rhea 17814
Selleck Salicin(Salicoside,-Salicine)
SureChEMBL SCHEMBL24936
ZINC ZINC000003847505

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