| Compound Information | SONAR Target prediction |
| Name: | Calciferol |
| Unique Identifier: | Prest554 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C28H44O |
| Molecular Weight: | 353.307 g/mol |
| X log p: | 9.584 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 0 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 1 |
| Rotatable Bond Count: | 5 |
| Canonical Smiles: | CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C |
| Generic_name: | Vitamin D2 (Ergocalciferol) |
| Chemical_iupac_name: | 3-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yli dene]ethylidene]-4-methylidene-cyclohexan-1-ol |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA449484 |
| Kegg_compound_id: | C05441 |
| Drugbank_id: | APRD00426 |
| Melting_point: | 115.0-119.0 oC |
| H2o_solubility: | Insoluble |
| Logp: | 6.388 |
| Cas_registry_number: | 50-14-6 |
| Mass_spectrum: | http://webbook.nist.gov/cgi/cbook.cgi?Spec=C50146&Index=0&Type=Mass&Large=on |
| Drug_category: | Antihypocalcemic Agents; Antihypoparathyroid Agents; Essential Vitamin; Vitamins (Vitamin D); ATC:A11CC01 |
| Indication: | For the treament of 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: | Used in the treatment of hypcalcemia and in dialysis-dependent renal failure. Ergoalcifediol (Vitamin D2) is a fat soluble steroid hormone precursor of vitamin D that contributes to the maintenance of normal levels of calcium and phosphorus in the bloodstream. |
| Mechanism_of_action: | Vitamin D2 is the form of vitamin D most commonly added to foods and nutritional supplements. Vitamin D2 must be transformed (hydroxylated) into one of two active forms via the liver or kidney. Once transformed, it binds to the vitamin D receptor that then leads to a variety of regulatory roles. 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. Vitamin D2 and its analogs appear to promote intestinal absorption of calcium through binding to a specific 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: 3 nonactive as graph: single | with analogs | 1 2 3 Next >> |
| Species: | 9606 |
| Condition: | TMPPre001 |
| Replicates: | 2 |
| Raw OD Value: r im | 2008.0000±0 |
| Normalized OD Score: sc h | 0.9662±0 |
| Z-Score: | -0.7611±0 |
| p-Value: | 0.44662 |
| Z-Factor: | -15.2468 |
| Fitness Defect: | 0.806 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 30 | << Back 1 2 3 4 5 |
| 7092828 | (1S)-3-[2-[(1R,3aS,7aS)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-ind en-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
| 7251162 | (1R,3E)-3-[(2E)-2-[(1S,3aR,7aS)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
| 7251163 | (1R,3E)-3-[(2E)-2-[(1S,3aR,7aS)-1-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
| 7251164 | (1R,3E)-3-[(2E)-2-[(1S,3aR,7aS)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
| 7251165 | (1R,3E)-3-[(2E)-2-[(1S,3aR,7aS)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
| 16049531 | (1S,3Z)-3-[(2E)-2-[(1R,3aR,7aR)-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; (1S,3Z)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydr o-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 5423 | Additional Members: 4 | Rows returned: 1 |
| LAT006B10 | 0 |
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