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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL464792
CHEMBL464792
Compound Name CROCETIN
ChEMBL Synonyms TSC | Crocetin | Transcrocetinate Sodium
Max Phase 0
Trade Names
Molecular Formula C20H24O4

Additional synonyms for CHEMBL464792 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)\C=C\C=C(/C)\C(=O)O
Standard InChI InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2) ...
Download InChI
Standard InChI Key PANKHBYNKQNAHN-MQQNZMFNSA-N

Molecule Features

CHEMBL464792 compound icon
Drug Type:Natural Product Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 11 structural alerts for CHEMBL464792. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL464792

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 CHEMBL464792. 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
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 1.000
CHEMBL2004 Retinoid X receptor gamma Homo sapiens 1.000
CHEMBL1870 Retinoid X receptor beta Homo sapiens 1.000
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 1.000
CHEMBL3100 Plasma retinol-binding protein Homo sapiens 1.000
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 0.999
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 0.998
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.976
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.938
CHEMBL4779 Papain Carica papaya 0.885
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.813
CHEMBL4062 Calpain 1 Sus scrofa 0.770
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.701
CHEMBL4919 Histone deacetylase HD2 Zea mays 0.674
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.603
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 0.527
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.510
CHEMBL4188 Rhodesain Trypanosoma brucei rhodesiense 0.466
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.331
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 0.283



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 1.000
CHEMBL2004 Retinoid X receptor gamma Homo sapiens 1.000
CHEMBL1870 Retinoid X receptor beta Homo sapiens 1.000
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 1.000
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 1.000
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 1.000
CHEMBL3100 Plasma retinol-binding protein Homo sapiens 0.999
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.938
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.907
CHEMBL4919 Histone deacetylase HD2 Zea mays 0.897
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.857
CHEMBL4062 Calpain 1 Sus scrofa 0.777
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.757
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 0.743
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.712
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.597
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.563
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.474
CHEMBL4779 Papain Carica papaya 0.457
CHEMBL3902 Glutathione S-transferase Pi Homo sapiens 0.441

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
328.4 328.1675 4.63 8 74.6 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.39 - 4.31 -.34 0 24 0.5

Compound Cross References

ChemSpider ChemSpider:PANKHBYNKQNAHN-MQQNZMFNSA-N
Wikipedia Crocetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL464792



BindinDB 50269617
ChEBI 3918
eMolecules 5754444
FDA SRS 20TC155L9C
KEGG Ligand C08588
Nikkaji J17.159J
PubChem 5281232
PubChem: Thomson Pharma 15445871
SureChEMBL SCHEMBL20977

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