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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105478
CHEMBL2105478
Compound Name CYNARINE
ChEMBL Synonyms CYNARINE
Max Phase 0
Trade Names
Molecular Formula C25H24O12

Additional synonyms for CHEMBL2105478 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1CC(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C1O)(OC(=O)\C=C\c3ccc(O)c ...
Download SMILES
Standard InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20- ...
Download InChI
Standard InChI Key YDDUMTOHNYZQPO-FCXRPNKRSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105478

Molecule Features

CHEMBL2105478 compound icon
Drug Type:Synthetic Small Molecule 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 CYNARINE
The Cochrane Collaboration CYNARINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105478. 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
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 1.000
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 1.000
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 1.000
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 1.000
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.999
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.999
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.999
CHEMBL2977 Cyclooxygenase-2 Rattus norvegicus 0.999
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.999
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.998
CHEMBL2622 Aldose reductase Rattus norvegicus 0.997
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.997
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.994
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.989
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.956
CHEMBL4081 Coagulation factor III Homo sapiens 0.949
CHEMBL237 Kappa opioid receptor Homo sapiens 0.942



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 1.000
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 1.000
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 1.000
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 1.000
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 1.000
CHEMBL3151 Intestinal alkaline phosphatase Mus musculus 1.000
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 1.000
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 1.000
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 1.000
CHEMBL2622 Aldose reductase Rattus norvegicus 1.000
CHEMBL3318 Tyrosinase Agaricus bisporus 0.999
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.999
CHEMBL3041 Mu opioid receptor Bos taurus 0.998
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.998
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 0.996
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.992
CHEMBL3194 Transthyretin Homo sapiens 0.992
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 0.987

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
516.5 516.1268 1.03 7 211.28 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 7 3 12 7 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.53 - 1.74 -1.99 2 37 0.16

Structural Alerts

There are 10 structural alerts for CHEMBL2105478. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YDDUMTOHNYZQPO-FCXRPNKRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105478



ACToR 1884-24-8
Nikkaji J7.800J J924.120E
PubChem 6124212
PubChem: Thomson Pharma 89447957

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