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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL986
CHEMBL986
Compound Name RETINOL
ChEMBL Synonyms Vitamin A 1 | Oleovitamin A | Retinol Acetate | Retinol Palmitate | Vitamin A Solubilized | Vitamin A | Aquasol A | Retinol | Vitamin A Oil
Max Phase 4 (Approved)
Trade Names Aquasol A | Vitamin A | Vitamin A 1 | Vitamin A Solubilized
Molecular Formula C20H30O

Additional synonyms for CHEMBL986 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
Standard InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10- ...
Download InChI
Standard InChI Key FPIPGXGPPPQFEQ-OVSJKPMPSA-N

Molecule Features

CHEMBL986 compound icon
Drug Type:Natural Product Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

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 7 structural alerts for CHEMBL986. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL986

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 CHEMBL986. 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
CHEMBL3100 Plasma retinol-binding protein 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
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 1.000
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 1.000
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.994
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.992
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.989
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.985
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 0.957
CHEMBL3041 Mu opioid receptor Bos taurus 0.946
CHEMBL1822 Inosine-5'-monophosphate dehydrogenase 1 Homo sapiens 0.778
CHEMBL5983 Aldo-keto reductase family 1 member B10 Homo sapiens 0.592
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.379
CHEMBL3318 Tyrosinase Agaricus bisporus 0.303
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.221



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3100 Plasma retinol-binding protein 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
CHEMBL2004 Retinoid X receptor gamma Homo sapiens 1.000
CHEMBL1870 Retinoid X receptor beta Homo sapiens 1.000
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL1977 Vitamin D receptor Homo sapiens 1.000
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 1.000
CHEMBL4047 Retinoid X receptor beta Mus musculus 0.998
CHEMBL4402 Retinoid X receptor gamma Mus musculus 0.995
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.992
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.984
CHEMBL3318 Tyrosinase Agaricus bisporus 0.953
CHEMBL3041 Mu opioid receptor Bos taurus 0.887
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.880
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.854

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
286.5 286.2297 5.32 5 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.08 6.08 0 21 0.68

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A11 - VITAMINS
A11C - VITAMIN A AND D, INCL. COMBINATIONS OF THE TWO
A11CA - Vitamin A, plain
A11CA01 - retinol (vit A)

R - RESPIRATORY SYSTEM
R01 - NASAL PREPARATIONS
R01A - DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE
R01AX - Other nasal preparations
R01AX02 - retinol

D - DERMATOLOGICALS
D10 - ANTI-ACNE PREPARATIONS
D10A - ANTI-ACNE PREPARATIONS FOR TOPICAL USE
D10AD - Retinoids for topical use in acne
D10AD02 - retinol

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01X - OTHER OPHTHALMOLOGICALS
S01XA - Other ophthalmologicals
S01XA02 - retinol

ChemSpider ChemSpider:FPIPGXGPPPQFEQ-OVSJKPMPSA-N
PubChem SID: 104171352 SID: 124883068 SID: 144204369 SID: 144209639 SID: 144210607 SID: 17389530 SID: 26747393 SID: 26753109 SID: 26753110 SID: 416404 SID: 47193665 SID: 50105638
Wikipedia Retinol Vitamin_A

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL986



ACToR 11103-57-4 22737-96-8 68-26-8 13123-33-6
Atlas vitamin A
BindinDB 50092056
ChEBI 17336
DrugBank DB00162
eMolecules 6760397 485716
FDA SRS G2SH0XKK91
Guide to Pharmacology 4053
Human Metabolome Database HMDB00305
KEGG Ligand C17276 C00473
MolPort MolPort-001-785-962
Nikkaji J641.436B J641.435D J641.040E J540.270K J490.500H J1.417F J641.434F
PDBe RTL
PharmGKB PA451884
PubChem 445354
PubChem: Thomson Pharma 14799924
Recon retinol_9_cis
SureChEMBL SCHEMBL3112
ZINC ZINC03831417

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