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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 TRANSCROCETINATE SODIUM | Crocetin | TSC
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

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL464792

Molecule Features

CHEMBL464792 compound icon
Drug Type:Natural Product-derived 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

ClinicalTrials.gov CROCETIN
The Cochrane Collaboration CROCETIN

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
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
CHEMBL4402 Retinoid X receptor gamma Mus musculus 1.000
CHEMBL4047 Retinoid X receptor beta Mus musculus 1.000
CHEMBL2073709 Monocarboxylate transporter 1 Rattus norvegicus 0.994
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.968
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.943
CHEMBL3100 Plasma retinol-binding protein Homo sapiens 0.922
CHEMBL4779 Papain Carica papaya 0.854
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.654
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.597
CHEMBL4919 Histone deacetylase HD2 Zea mays 0.511
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 0.467
CHEMBL4188 Rhodesain Trypanosoma brucei rhodesiense 0.432
CHEMBL2977 Cyclooxygenase-2 Rattus norvegicus 0.275
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.252



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
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 1.000
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 1.000
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 1.000
CHEMBL4402 Retinoid X receptor gamma Mus musculus 1.000
CHEMBL4047 Retinoid X receptor beta Mus musculus 1.000
CHEMBL2073709 Monocarboxylate transporter 1 Rattus norvegicus 0.985
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.931
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.886
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 0.865
CHEMBL3100 Plasma retinol-binding protein Homo sapiens 0.760
CHEMBL4919 Histone deacetylase HD2 Zea mays 0.749
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 0.714
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.659
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.524
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.485
CHEMBL4779 Papain Carica papaya 0.375
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.305

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
328.4 328.1675 4.61 8 74.6 ACID


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

Structural Alerts

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

Compound Cross References

ChemSpider ChemSpider:PANKHBYNKQNAHN-MQQNZMFNSA-N
Wikipedia Crocetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL464792



BindingDB 50269617
Brenda 41418
CarotenoidDB CA00889
ChEBI 3918
ChemicalBook CB5780370
DrugBank DB05974
eMolecules 5754444
FDA SRS 20TC155L9C
KEGG Ligand C08588
LipidMaps LMPR0104010020
Metabolights MTBLC3918
MolPort MolPort-006-069-399
Nikkaji J17.159J J3.281.294E
PubChem 5281232
PubChem: Thomson Pharma 15445871
SureChEMBL SCHEMBL20977
ZINC ZINC000004097701

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