Showing entry for Digitonin


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0039046
Compound NameDigitonin
Structure
FormulaC56H92O29
InchiKeyUVYVLBIGDKGWPX-XJVHMSFUSA-N
SMILESOC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4[C@H](O)[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C
InchiInChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)7
IUPAC
Molecular Weight1228.57
Pubchem Id6537502
Chembl IdCHEMBL509531
Targets of Information Source
DrugBank n.a
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
PDB n.a
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
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 CHEMBL509531
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
P19838 BXGT008526 Nuclear factor NF-kappa-B p105 subunit reviewed Transcription factor NFKB1 Potency - 19952 nM
P04637 BXGT006243 Cellular tumor antigen p53 reviewed Transcription factor TP53 Potency - 25118 nM
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 50118 nM
P10275 BXGT007552 Androgen receptor reviewed Nuclear receptor AR Potency - 31622 nM
Q16665 BXGT013653 Hypoxia-inducible factor 1-alpha reviewed Transcription factor HIF1A Potency '=' 19952 nM
P04637 BXGT006243 Cellular tumor antigen p53 reviewed Transcription factor TP53 Potency '=' 12589 nM
P15917 BXGT008169 Lethal factor reviewed - lef Potency '=' 2511 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 19952 nM
P04150 BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 Potency - 8912 nM
P37231 BXGT009972 Peroxisome proliferator-activated receptor gamma reviewed Nuclear receptor PPARG Potency - 44668 nM
P25779 BXGT009067 Cruzipain reviewed - Potency '=' 7943 nM
P16473 BXGT008234 Thyrotropin receptor reviewed G-protein coupled receptor TSHR Potency '=' 501 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Potency - 31622 nM
Q9R1A7 BXGT021413 Nuclear receptor subfamily 1 group I member 2 reviewed - Nr1i2 Potency - 44668 nM
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency - 25118 nM
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Potency - 31622 nM
P11473 BXGT007709 Vitamin D3 receptor reviewed Nuclear receptor VDR Potency - 31622 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 35481 nM
P03372 BXGT006059 Estrogen receptor reviewed Nuclear receptor ESR1 Potency - 8912 nM
P28482 BXGT009263 Mitogen-activated protein kinase 1 reviewed Kinase MAPK1 Potency '=' 31622 nM
P04150 BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 Potency - 35481 nM
P19793 BXGT008515 Retinoic acid receptor RXR-alpha reviewed Nuclear receptor RXRA Potency - 28183 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 11220 nM
P37231 BXGT009972 Peroxisome proliferator-activated receptor gamma reviewed Nuclear receptor PPARG Potency - 28183 nM
Q03181 BXGT012701 Peroxisome proliferator-activated receptor delta reviewed Nuclear receptor PPARD Potency - 39810 nM
Q12809 BXGT013267 Potassium voltage-gated channel subfamily H member 2 reviewed Ion channel KCNH2 Potency - 25118 nM
P51449 BXGT010846 Nuclear receptor ROR-gamma reviewed Nuclear receptor RORC Potency - 3757 nM
P10828 BXGT007624 Thyroid hormone receptor beta reviewed Nuclear receptor THRB Potency - 8912 nM
Q16637 BXGT013646 Survival motor neuron protein reviewed Epigenetic regulator SMN1 Potency '=' 44668 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 8412 nM
P10145 BXGT007542 Interleukin-8 reviewed Signaling CXCL8 Potency - 66824 nM
P10275 BXGT007552 Androgen receptor reviewed Nuclear receptor AR Potency - 17782 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 21131 nM
Q96RI1 BXGT019727 Bile acid receptor reviewed Nuclear receptor NR1H4 Potency - 28183 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF04909 Hippophae fructus Hippophae fructus 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