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Compound InformationSONAR Target prediction
Name:

ERGOCALCIFEROL

Unique Identifier:SPE01500276
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:353.307 g/mol
X log p:9.584  (online calculus)
Lipinksi Failures1
TPSA0
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
Source:irradiation of ergosterol
Reference:Steroids 1959:90; Prog Chem Org Nat Prod 27:131 (1969)
Therapeutics:antirachitic vitamin; LD50 (rat) 56 mg/kg po
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: 205 nonactive as graph: single | with analogs [1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [205]
Species: 4932
Condition: ATP4
Replicates: 2
Raw OD Value: r im 0.6390±0.00417193
Normalized OD Score: sc h 1.0122±0.0124339
Z-Score: 0.4350±0.437642
p-Value: 0.678342
Z-Factor: -25.2972
Fitness Defect: 0.3881
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:2|D9
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:22.30 Celcius
Date:2008-03-06 YYYY-MM-DD
Plate CH Control (+):0.039825±0.00044
Plate DMSO Control (-):0.6185±0.02027
Plate Z-Factor:0.8987
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DBLink | Rows returned: 302 3 4 5 Next >> 
3249 3-[2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-m
ethylidene-cyclohexan-1-ol
5751 (1S)-3-[2-[(1R,3aR,7aS)-1-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden
-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
1551108 (1R,3E)-3-[(2E)-2-[(1S,3aS,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
5280793 (1S,3Z)-3-[(2E)-2-[(1R,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
5283771 (1S,3E)-3-[(1E)-1-[(1R,3aR,7aS)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4
-ylidene]propan-2-ylidene]-4-methylidene-cyclohexan-1-ol
5284358 (1S,3Z)-3-[(2E)-2-[(1S,7aS)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H
-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

internal high similarity DBLink | Rows returned: 1
SPE00200743 0.9020

nonactive | Cluster 5423 | Additional Members: 4 | Rows returned: 3
Prest554 0.371794871794872
LAT006B10 0
Prest63 0

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