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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200608
CHEMBL1200608
Compound Name OCTINOXATE
ChEMBL Synonyms Octinoxate | Octyl Methoxycinnamate | Parsol
Max Phase 4 (Approved)
Trade Names Parsol
Molecular Formula C18H26O3

Additional synonyms for CHEMBL1200608 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(CC)COC(=O)\C=C\c1ccc(OC)cc1
Standard InChI InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11- ...
Download InChI
Standard InChI Key YBGZDTIWKVFICR-JLHYYAGUSA-N

Molecule Features

CHEMBL1200608 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Over-The-Counter

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 8 structural alerts for CHEMBL1200608. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1200608

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 CHEMBL1200608. 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
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 1.000
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 0.999
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.998
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.994
CHEMBL1075051 Dihydrofolate reductase Bos taurus 0.993
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.977
CHEMBL299 Protein kinase C alpha Homo sapiens 0.953
CHEMBL2567 Protein kinase C alpha Mus musculus 0.949
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.948
CHEMBL2716 Histone deacetylase 7 Homo sapiens 0.943
CHEMBL3310 Histone deacetylase 11 Homo sapiens 0.924
CHEMBL2563 Histone deacetylase 5 Homo sapiens 0.905
CHEMBL4145 Histone deacetylase 9 Homo sapiens 0.819
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.803
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.792
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.734
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.506
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.475
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.411
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 0.381



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.998
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.998
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.985
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 0.959
CHEMBL2047 Bile acid receptor FXR Homo sapiens 0.916
CHEMBL3310 Histone deacetylase 11 Homo sapiens 0.879
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.854
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.834
CHEMBL4145 Histone deacetylase 9 Homo sapiens 0.793
CHEMBL2716 Histone deacetylase 7 Homo sapiens 0.785
CHEMBL2567 Protein kinase C alpha Mus musculus 0.778
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 0.758
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 0.690
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.645
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.608
CHEMBL299 Protein kinase C alpha Homo sapiens 0.599
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 0.539
CHEMBL2563 Histone deacetylase 5 Homo sapiens 0.519
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.500

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
290.4 290.1882 5.15 10 35.53 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 3 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.92 5.92 1 21 0.44

Compound Cross References

ATC D - DERMATOLOGICALS
D02 - EMOLLIENTS AND PROTECTIVES
D02B - PROTECTIVES AGAINST UV-RADIATION
D02BA - Protectives against UV-radiation for topical use
D02BA02 - octinoxate

ChemSpider ChemSpider:YBGZDTIWKVFICR-JLHYYAGUSA-N
PubChem SID: 144212893 SID: 29216315
Wikipedia Octyl_methoxycinnamate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200608



ACToR 5466-77-3 83834-59-7 155867-04-2
eMolecules 17497894
IBM Patent System 9330AA3F9AFD83C313F5AD6B81AB75A9
MolPort MolPort-001-768-875
Nikkaji J184.019C J210.537C
PubChem 5355130
PubChem: Thomson Pharma 14845113
SureChEMBL SCHEMBL15609

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