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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 OCTYL METHOXYCINNAMATE | PARSOL | OCTINOXATE
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

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1200608

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

ClinicalTrials.gov OCTINOXATE
The Cochrane Collaboration OCTINOXATE

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
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 1.000
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 1.000
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 1.000
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.999
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.999
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.999
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.990
CHEMBL1075051 Dihydrofolate reductase Bos taurus 0.990
CHEMBL299 Protein kinase C alpha Homo sapiens 0.984
CHEMBL2567 Protein kinase C alpha Mus musculus 0.980
CHEMBL2716 Histone deacetylase 7 Homo sapiens 0.966
CHEMBL2563 Histone deacetylase 5 Homo sapiens 0.940
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.882
CHEMBL2047 Bile acid receptor FXR Homo sapiens 0.841
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 0.717
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 0.619
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.617
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.597
CHEMBL4145 Histone deacetylase 9 Homo sapiens 0.557
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.473



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 1.000
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 1.000
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 1.000
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.998
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.998
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.989
CHEMBL2047 Bile acid receptor FXR Homo sapiens 0.984
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 0.973
CHEMBL4026 Signal transducer and activator of transcription 3 Homo sapiens 0.969
CHEMBL2186 Carbonic anhydrase XIII Mus musculus 0.869
CHEMBL2567 Protein kinase C alpha Mus musculus 0.867
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 0.858
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 0.818
CHEMBL4073 Matrix metalloproteinase 7 Homo sapiens 0.790
CHEMBL299 Protein kinase C alpha Homo sapiens 0.748
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.747
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 0.742
CHEMBL3969 Carbonic anhydrase VB Homo sapiens 0.659
CHEMBL4789 Carbonic anhydrase VA Homo sapiens 0.633
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.619

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

Structural Alerts

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

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
DailyMed octinoxate
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
ChEBI 88667
DrugBank DB09496
eMolecules 17497894
EPA CompTox Dashboard DTXSID9047205
Human Metabolome Database HMDB61861
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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