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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 AROVIT | RO-A-VIT | RETINOL | AQUASOL A | Vitamin A 1 | OLEOVITAMIN A | VITAMIN A | RETINOL ACETATE | VITAMIN A OIL | Vitamin a solubilized | RETINOL PALMITATE | NEPALM | RETINOL (VIT A)
Max Phase 4 (Approved)
Trade Names Vitamin a solubilized | VITAMIN A | AROVIT | Vitamin A 1 | AQUASOL A | RETINOL | RO-A-VIT | NEPALM
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

Sources

  • British National Formulary
  • Gene Expression Atlas Compounds
  • Open TG-GATEs
  • 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


CHEMBL986

Molecule Features

CHEMBL986 compound icon
Drug Type:Natural Product-derived 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

ClinicalTrials.gov RETINOL
The Cochrane Collaboration RETINOL

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
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 1.000
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 1.000
CHEMBL2004 Retinoid X receptor gamma Homo sapiens 1.000
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 1.000
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 1.000
CHEMBL1870 Retinoid X receptor beta Homo sapiens 1.000
CHEMBL4047 Retinoid X receptor beta Mus musculus 1.000
CHEMBL4402 Retinoid X receptor gamma Mus musculus 1.000
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 1.000
CHEMBL3100 Plasma retinol-binding protein Homo sapiens 1.000
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.996
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.993
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 0.992
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.992
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.980
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.979
CHEMBL3041 Mu opioid receptor Bos taurus 0.900
CHEMBL2073709 Monocarboxylate transporter 1 Rattus norvegicus 0.900
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.891
CHEMBL1822 Inosine-5'-monophosphate dehydrogenase 1 Homo sapiens 0.742



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2003 Retinoic acid receptor gamma Homo sapiens 1.000
CHEMBL2004 Retinoid X receptor gamma Homo sapiens 1.000
CHEMBL2008 Retinoic acid receptor beta Homo sapiens 1.000
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 1.000
CHEMBL2055 Retinoic acid receptor alpha Homo sapiens 1.000
CHEMBL4047 Retinoid X receptor beta Mus musculus 1.000
CHEMBL4402 Retinoid X receptor gamma Mus musculus 1.000
CHEMBL1870 Retinoid X receptor beta 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
CHEMBL5141 Cytochrome P450 26A1 Homo sapiens 1.000
CHEMBL3100 Plasma retinol-binding protein Homo sapiens 1.000
CHEMBL4521 Cytochrome P450 24A1 Homo sapiens 0.996
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 0.991
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.988
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 0.981
CHEMBL3150 Vitamin D receptor Rattus norvegicus 0.939
CHEMBL3456 Progesterone receptor Oryctolagus cuniculus 0.905
CHEMBL3091268 Nuclear receptor ROR-beta Homo sapiens 0.872

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
286.5 286.2297 5.51 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 0.66

Structural Alerts

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

Compound Cross References

ATC 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

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)

ChemSpider ChemSpider:FPIPGXGPPPQFEQ-OVSJKPMPSA-N
DailyMed vitamin a
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 13123-33-6 68-26-8
Atlas vitamin A
BindingDB 50092056
Brenda 5515 847 57274 1356 7302 30643 136538
CarotenoidDB CA01031
ChEBI 17336
ChemicalBook CB3512063 CB8194893
DrugBank DB00162
DrugCentral 2831
eMolecules 6760397 485716
EPA CompTox Dashboard DTXSID3023556
FDA SRS G2SH0XKK91
Guide to Pharmacology 4053
KEGG Ligand C17276 C00473
LINCS LSM-43173
LipidMaps LMPR01090001
Mcule MCULE-4951251283
Metabolights MTBLC17336
MolPort MolPort-001-785-962
Nikkaji J540.270K J641.435D J641.040E J490.500H J1.417F J641.434F
PDBe RTL
PharmGKB PA451884
PubChem 445354
PubChem: Thomson Pharma 14799924
Recon retinol_9_cis
Rhea 17336
SureChEMBL SCHEMBL3112
ZINC ZINC000003831417

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