Compound Information | SONAR Target prediction | Name: | RETINOL | Unique Identifier: | SPE01501203 | MolClass: | Checkout models in ver1.5 and ver1.0 | Molecular Formula: | | Molecular Weight: | 256.213 g/mol | X log p: | 12.445 (online calculus) | Lipinksi Failures | 1 | TPSA | 0 | Hydrogen Bond Donor Count: | 0 | Hydrogen Bond Acceptors Count: | 1 | Rotatable Bond Count: | 5 | Canonical Smiles: | CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C | Class: | lipid | Source: | fish & liver oils, eggs, milk | Therapeutics: | vitamin A | Generic_name: | Vitamin A | Chemical_iupac_name: | 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-nona-2,4,6,8-tetraen-1-ol | Drug_type: | Approved Drug | Pharmgkb_id: | PA451884 | Kegg_compound_id: | C00473 | Drugbank_id: | APRD00486 | Melting_point: | 63.5 oC, 57 oC (Vitamin A acetate), 28-30 oC (Vitamin A palmitate) | H2o_solubility: | 0.671 mg/L | Logp: | 4.865 | Cas_registry_number: | 68-26-8 | Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C68268&Index=0&Type=Mass&Large=on | Drug_category: | Anti-acne Agents; Essential Vitamin; Vitamins (Vitamin A); ATC:V04CB01 | Indication: | For the treatment of vitamin A deficiency. | Pharmacology: | Vitamin A is effective for the treatment of Vitamin A deficiency. Vitamin A refers to a group of fat-soluble substances that are structurally related to and possess the biological activity of the parent substance of the group called all-trans retinol or retinol. Vitamin A plays vital roles in vision, epithelial differentiation, growth, reproduction, pattern formation during embryogenesis, bone development, hematopoiesis and brain development. It is also important for the maintenance of the proper functioning of the immune system. | Mechanism_of_action: | Vision:Vitamin A (all-trans retinol) is converted in the retina to the 11-cis-isomer of retinaldehyde or 11-cis-retinal. 11-cis-retinal functions in the retina in the transduction of light into the neural signals necessary for vision. 11-cis-retinal, while attached to opsin in rhodopsin is isomerized to all-trans-retinal by light. This is the event that triggers the nerve impulse to the brain which allows for the perception of light. All-trans-retinal is then released from opsin and reduced to all-trans-retinol. All-trans-retinol is isomerized to 11-cis-retinol in the dark, and then oxidized to 11-cis-retinal. 11-cis-retinal recombines with opsin to re-form rhodopsin. Night blindness or defective vision at low illumination results from a failure to re-synthesize 11-cis retinal rapidly. Epithelial differentiation: The role of Vitamin A in epithelial differentiation, as well as in other physiological processes, involves the binding of Vitamin A to two families of nuclear retinoid receptors (retinoic acid receptors, RARs; and retinoid-X receptors, RXRs). These receptors function as ligand-activated transcription factors that modulate gene transcription. When there is not enough Vitamin A to bind these receptors, natural cell differentiation and growth are interrupted. | Organisms_affected: | Humans and other mammals |
Species: |
4932 |
Condition: |
BCK1 |
Replicates: |
2 |
Raw OD Value: r im |
0.9170±0.0215668 |
Normalized OD Score: sc h |
0.9777±0.0105205 |
Z-Score: |
-1.4829±0.179366 |
p-Value: |
0.141272 |
Z-Factor: |
-0.364245 |
Fitness Defect: |
1.9571 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | Spectrum_ED | Plate Number and Position: | 1|A2 | Drug Concentration: | 50.00 nM | OD Absorbance: | 595 nm | Robot Temperature: | 30.00 Celcius | Date: | 2010-08-10 YYYY-MM-DD | Plate CH Control (+): | 0.10149999999999999±0.00652 | Plate DMSO Control (-): | 0.9764999999999998±0.01278 | Plate Z-Factor: | 0.9338 |
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1071 |
3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol |
445354 |
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol |
5280382 |
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol |
5354043 |
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol |
6443049 |
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraen-1-ol |
6443601 |
(3Z,5E,7Z,9E)-2,4,8-trimethyl-10-(2,6,6-trimethyl-1-cyclohexenyl)deca-3,5,7,9-tetraen-2-ol |
internal high similarity DBLink | Rows returned: 0 | |
active | Cluster 820 | Additional Members: 15 | Rows returned: 3 | |
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