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Compound InformationSONAR Target prediction
Name:

Vitamin D3

Unique Identifier:LAT006B10
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C27H44O
Molecular Weight:340.288 g/mol
X log p:5.47  (online calculus)
Lipinksi Failures1
TPSA0
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:1
Rotatable Bond Count:6
Canonical Smiles:CC(C)CCCC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C
Generic_name:Calcidiol
Chemical_iupac_name:6-[4-[2-(5-hydroxy-2-methylidene-cyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-
hexahydro-1H-inden-1-yl]-2-methyl-heptan-2-ol
Drug_type:Approved Drug
Pharmgkb_id:PA452501
Kegg_compound_id:C01561
Drugbank_id:APRD00428
H2o_solubility:Insoluble
Logp:5.785
Cas_registry_number:19356-17-3
Drug_category:Antihypocalcemic Agents; Antihypoparathyroid Agents; Vitamins (Vitamin D);
ATC:A11CC06
Indication:Used to treat vitamin D deficiency or insufficiency, refractory rickets (vitamin D
resistant rickets), familial hypophosphatemia and hypoparathyroidism, and in the
management of hypocalcemia and renal osteodystrophy in patients with chronic renal
failure undergoing dialysis. Also used in conjunction with calcium in the management
and prevention of primary or corticosteroid-induced osteoporosis.
Pharmacology:Calcidiol is a form of vitamin D3. Vitamin D3 is a steroid hormone that has long
been known for its important role in regulating body levels of calcium and
phosphorus, in mineralization of bone, and for the assimilation of Vitamin A. The
classical manifestations of vitamin D deficiency is rickets, which is seen in
children and results in bony deformaties including bowed long bones. Deficiency in
adults leads to the disease osteomalacia. Both rickets and osteomalacia reflect
impaired mineralization of newly synthesized bone matrix, and usually result from a
combination of inadequate exposure to sunlight and decreased dietary intake of
vitamin D. Common causes of vitamin D deficiency include genetic defects in the
vitamin D receptor, severe liver or kidney disease, and insufficient exposure to
sunlight. Vitamin D plays an important role in maintaining calcium balance and in
the regulation of parathyroid hormone (PTH). It promotes renal reabsorption of
calcium, increases intestinal absorption of calcium and phosphorus, and increases
calcium and phosphorus mobilization from bone to plasma.
Mechanism_of_action:Calcidiol is transformed in the kidney by 25-hydroxyvitamin D3-1-(alpha)-hydroxylase
to calcitriol, the active form of vitamin D3. Calcitriol binds to intracellular
receptors that then function as transcription factors to modulate gene expression.
Like the receptors for other steroid hormones and thyroid hormones, the vitamin D
receptor has hormone-binding and DNA-binding domains. The vitamin D receptor forms a
complex with another intracellular receptor, the retinoid-X receptor, and that
heterodimer is what binds to DNA. In most cases studied, the effect is to activate
transcription, but situations are also known in which vitamin D suppresses
transcription. Calcitriol increases the serum calcium concentrations by: increasing
GI absorption of phosphorus and calcium, increasing osteoclastic resorption, and
increasing distal renal tubular reabsorption of calcium. Calcitriol appears to
promote intestinal absorption of calcium through binding to the vitamin D receptor
in the mucosal cytoplasm of the intestine. Subsequently, calcium is absorbed through
formation of a calcium-binding protein.
Organisms_affected:Humans and other mammals

Found: 4 nonactive | as graph: single | with analogs 2 3 4 Next >> 
Species: 4932
Condition: pdr18h
Replicates: 2
Raw OD Value: r im 0.6205±0.0144957
Normalized OD Score: sc h 1.0108±0.0136871
Z-Score: 0.4302±0.35758
p-Value: 0.676898
Z-Factor: -5.17908
Fitness Defect: 0.3902
Bioactivity Statement: Nonactive
Experimental Conditions
Library:LATCA
Plate Number and Position:6|B10
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.40 Celcius
Date:2007-03-08 YYYY-MM-DD
Plate CH Control (+):0.04025±0.00231
Plate DMSO Control (-):0.6212±0.01753
Plate Z-Factor:0.9250
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DBLink | Rows returned: 79<< Back 1 2 3 4 5 6 7 8 9 10  Next >> 
5280447 (6R)-6-[(1R,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a
,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptan-2-ol
5280795 (1S,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4
-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
5282368 (6R)-6-[(1R,4E,7aS)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a
,5,6,7-hexahydro-1H-inden-1-yl]-2-methyl-heptan-2-ol hydrate
5283675 (1S,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inde
n-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
5283710 (1R,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4
-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
5283711 (1S,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4
-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

internal high similarity DBLink | Rows returned: 1
Prest63 1.0000

active | Cluster 5423 | Additional Members: 4 | Rows returned: 0

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