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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL506678
CHEMBL506678
Compound Name SITOGLUSIDE
ChEMBL Synonyms WA 184 | BSSG | EU-4906 | AW 10 | Daucosterol | SITOGLUSIDE
Max Phase 0
Trade Names
Molecular Formula C35H60O6

Additional synonyms for CHEMBL506678 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4( ...
Download SMILES
Standard InChI InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11- ...
Download InChI
Standard InChI Key NPJICTMALKLTFW-OFUAXYCQSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL506678

Molecule Features

CHEMBL506678 compound icon
Drug Type:Natural Product-derived Rule of Five:N 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 SITOGLUSIDE
The Cochrane Collaboration SITOGLUSIDE

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 CHEMBL506678. 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
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.999
CHEMBL3072 Androgen Receptor Rattus norvegicus 0.998
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.998
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.957
CHEMBL1871 Androgen Receptor Homo sapiens 0.908
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.791
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 0.284



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 1.000
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 1.000
CHEMBL4430 Cytochrome P450 17A1 Rattus norvegicus 1.000
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL1973 Tyrosinase Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 1.000
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 1.000
CHEMBL5409 G-protein coupled bile acid receptor 1 Homo sapiens 1.000
CHEMBL3072 Androgen Receptor Rattus norvegicus 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.998
CHEMBL3056 Androgen Receptor Mus musculus 0.998

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
576.9 576.439 5.85 9 99.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 2 6 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.91 - 8.62 8.62 0 41 0.26

Structural Alerts

There are 3 structural alerts for CHEMBL506678. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NPJICTMALKLTFW-OFUAXYCQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL506678



BindingDB 50257635
Brenda 41266 103925 63304 147497 111797
ChEBI 67554
ChemicalBook CB1412792
FDA SRS U45VN859W3
Metabolights MTBLC67554
MolPort MolPort-020-005-907
Nikkaji J5.961G
PubChem 5742590
PubChem: Drugs of the Future 56310621
PubChem: Thomson Pharma 50095794 14862218
SureChEMBL SCHEMBL137210
ZINC ZINC000049888788

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