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Compound InformationSONAR 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 Failures1
TPSA0
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

Found: 205 nonactive as graph: single | with analogs 2 3 4 5 6 7 8 9 10  Next >> [205]
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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DBLink | Rows returned: 92 Next >> 
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
SPE01500143 0.277777777777778
Prest424 0
SPE01502016 0

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