Showing entry for 25-Hydroxycholecalciferol


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0012291
Compound Name25-Hydroxycholecalciferol
Structure
FormulaC27H44O2
InchiKeyJWUBBDSIWDLEOM-DTOXIADCSA-N
SMILESC[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C
InchiInChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
IUPAC(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
Molecular Weight400.64
Pubchem Id5283731
Chembl IdCHEMBL1040
Targets of Information Source
DrugBank DB00146
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
Uniport Id BXGT Id Protein Name Status Protein Class Gene Groups Target Type
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR approved; nutraceutical agonist
PDB VDY
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM Ka M-1
P02774 BXGT005959 Vitamin D-binding protein reviewed GC Transporter - - - -
Q9R0G6 BXGT021403 Cartilage oligomeric matrix protein reviewed Comp - - - - -
C4B644 BXGT002465 Vitamin D(3) 25-hydroxylase reviewed vdh - - - - -
Binding DB n.a
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
Uniport Id BXGT Id Protein Name Status Protein Class Gene Ki nM ic50 nM Kd nM EC50 nM
CHEMBL CHEMBL1040
Uniport Id BXGT Id Protein Name Status Protein Class Gene width="10%">Type Relation value Units
Uniport Id BXGT Id Protein Name Status Protein Class Gene Type Relation value Units
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 33498 nM
P25094 BXGT009014 Peripheral myelin protein 22 reviewed - Pmp22 Potency - 20314 nM
O94782 BXGT005332 Ubiquitin carboxyl-terminal hydrolase 1 reviewed Enzyme USP1 Potency - 17782 nM
P13053 BXGT007878 Vitamin D3 receptor reviewed - Vdr Ratio Ki '=' 0 -
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 11220 nM
P48281 BXGT010625 Vitamin D3 receptor reviewed - Vdr Activity - - -
P25094 BXGT009014 Peripheral myelin protein 22 reviewed - Pmp22 Potency - 14114 nM
O35084 BXGT004515 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial reviewed - Cyp27b1 Kcat '=' 2 /min
O35084 BXGT004515 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial reviewed - Cyp27b1 Kcat/Km '=' 8 10'4/M/s
O35084 BXGT004515 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial reviewed - Cyp27b1 Km '=' 480 nM
A5A0U0 BXGT001291 Vasoactive intestinal peptide type I receptor unreviewed - VPAC1 RCI '=' 66800 -
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 3981 nM
P04276 BXGT006181 Vitamin D-binding protein reviewed - Gc B50 '=' 3 M
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Binding activity '=' 600 -
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 7079 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 26608 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 10593 nM
Q28037 BXGT013943 Vitamin D3 receptor reviewed - VDR Ratio '=' 0 -
P13053 BXGT007878 Vitamin D3 receptor reviewed - Vdr Ratio ED50 '=' 0 -
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00494 Domestic pig (Piglet, Pork) Sus scrofa domestica Animal foods
BXGF00609 Sausage Dishes
BXGF00639 Other animal fat Fats and oils
BXGF02086 Celastrus vulcanicola Celastrus vulcanicola Others
The  compound-realted  diseases
Diseases
BXGD Id Disease Name CUI Disease Id Disease Class Name Number of targets?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease