Showing entry for Digitoxigenin


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0039507
Compound NameDigitoxigenin
Structure
FormulaC23H34O4
InchiKeyXZTUSOXSLKTKJQ-CESUGQOBSA-N
SMILESO[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
InchiInChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
IUPAC3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular Weight374.25
Pubchem Id4369270
Chembl IdCHEMBL1453
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 DTX
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
P09464 BXGT006891 Bilin-binding protein reviewed - - - 2 -
Binding DB 66977
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
reviewed BXGT004598 Bcl-2-like protein 11 reviewed BCL2L11 - - - >350000
reviewed BXGT010827 Sodium/potassium-transporting ATPase subunit alpha-1 reviewed ATP1A1 - 500 - -
reviewed BXGT011068 Potassium-transporting ATPase alpha chain 2 reviewed Transporter ATP12A - 80 - -
CHEMBL CHEMBL1453
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
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 517 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 259 nM
Q96QE3 BXGT019718 ATPase family AAA domain-containing protein 5 reviewed - ATAD5 Potency - 1122 nM
O15118 BXGT004127 NPC intracellular cholesterol transporter 1 reviewed Transporter NPC1 Potency '=' 1258 nM
O89049 BXGT005293 Thioredoxin reductase 1, cytoplasmic reviewed - Txnrd1 Potency - 89125 nM
P51151 BXGT010837 Ras-related protein Rab-9A reviewed - RAB9A Potency '=' 1258 nM
P84022 BXGT012027 Mothers against decapentaplegic homolog 3 reviewed Transcription factor SMAD3 Potency - 11220 nM
P22310 BXGT008754 UDP-glucuronosyltransferase 1-4 reviewed - UGT1A4 Activity '=' 0 pm/min/mg
P50997 BXGT010827 Sodium/potassium-transporting ATPase subunit alpha-1 reviewed - ATP1A1 IC50 '=' 500 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 11582 nM
Q06710 BXGT012887 Paired box protein Pax-8 reviewed - PAX8 AC50 '=' 1380 nM
P54710 BXGT011070 Sodium/potassium-transporting ATPase subunit gamma reviewed Transporter FXYD2 IC50 '=' 20 nM
Q13733 BXGT013394 Sodium/potassium-transporting ATPase subunit alpha-4 reviewed Transporter ATP1A4 IC50 '=' 20 nM
P13637 BXGT007933 Sodium/potassium-transporting ATPase subunit alpha-3 reviewed Transporter ATP1A3 IC50 '=' 20 nM
P54709 BXGT011069 Sodium/potassium-transporting ATPase subunit beta-3 reviewed Transporter ATP1B3 IC50 '=' 20 nM
P50993 BXGT010826 Sodium/potassium-transporting ATPase subunit alpha-2 reviewed Transporter ATP1A2 IC50 '=' 20 nM
P05026 BXGT006296 Sodium/potassium-transporting ATPase subunit beta-1 reviewed Transporter ATP1B1 IC50 '=' 20 nM
P14415 BXGT008010 Sodium/potassium-transporting ATPase subunit beta-2 reviewed Transporter ATP1B2 IC50 '=' 20 nM
P05023 BXGT006294 Sodium/potassium-transporting ATPase subunit alpha-1 reviewed Transporter ATP1A1 IC50 '=' 20 nM
P83916 BXGT012025 Chromobox protein homolog 1 reviewed Epigenetic regulator CBX1 Potency - 70794 nM
P54710 BXGT011070 Sodium/potassium-transporting ATPase subunit gamma reviewed Transporter FXYD2 IC50 '=' 63 nM
Q13733 BXGT013394 Sodium/potassium-transporting ATPase subunit alpha-4 reviewed Transporter ATP1A4 IC50 '=' 63 nM
P13637 BXGT007933 Sodium/potassium-transporting ATPase subunit alpha-3 reviewed Transporter ATP1A3 IC50 '=' 63 nM
P54709 BXGT011069 Sodium/potassium-transporting ATPase subunit beta-3 reviewed Transporter ATP1B3 IC50 '=' 63 nM
P50993 BXGT010826 Sodium/potassium-transporting ATPase subunit alpha-2 reviewed Transporter ATP1A2 IC50 '=' 63 nM
P05026 BXGT006296 Sodium/potassium-transporting ATPase subunit beta-1 reviewed Transporter ATP1B1 IC50 '=' 63 nM
P14415 BXGT008010 Sodium/potassium-transporting ATPase subunit beta-2 reviewed Transporter ATP1B2 IC50 '=' 63 nM
P05023 BXGT006294 Sodium/potassium-transporting ATPase subunit alpha-1 reviewed Transporter ATP1A1 IC50 '=' 63 nM
P54707 BXGT011068 Potassium-transporting ATPase alpha chain 2 reviewed Transporter ATP12A IC50 '=' 80 nM
P54710 BXGT011070 Sodium/potassium-transporting ATPase subunit gamma reviewed Transporter FXYD2 IC50 '=' 250 nM
Q13733 BXGT013394 Sodium/potassium-transporting ATPase subunit alpha-4 reviewed Transporter ATP1A4 IC50 '=' 250 nM
P13637 BXGT007933 Sodium/potassium-transporting ATPase subunit alpha-3 reviewed Transporter ATP1A3 IC50 '=' 250 nM
P54709 BXGT011069 Sodium/potassium-transporting ATPase subunit beta-3 reviewed Transporter ATP1B3 IC50 '=' 250 nM
P50993 BXGT010826 Sodium/potassium-transporting ATPase subunit alpha-2 reviewed Transporter ATP1A2 IC50 '=' 250 nM
P05026 BXGT006296 Sodium/potassium-transporting ATPase subunit beta-1 reviewed Transporter ATP1B1 IC50 '=' 250 nM
P14415 BXGT008010 Sodium/potassium-transporting ATPase subunit beta-2 reviewed Transporter ATP1B2 IC50 '=' 250 nM
P05023 BXGT006294 Sodium/potassium-transporting ATPase subunit alpha-1 reviewed Transporter ATP1A1 IC50 '=' 250 nM
O75874 BXGT005157 Isocitrate dehydrogenase [NADP] cytoplasmic reviewed - IDH1 Potency - 517 nM
P43220 BXGT010367 Glucagon-like peptide 1 receptor reviewed G-protein coupled receptor GLP1R Potency - 501 nM
P54710 BXGT011070 Sodium/potassium-transporting ATPase subunit gamma reviewed Transporter FXYD2 IC50 '=' 8 nM
Q13733 BXGT013394 Sodium/potassium-transporting ATPase subunit alpha-4 reviewed Transporter ATP1A4 IC50 '=' 8 nM
P13637 BXGT007933 Sodium/potassium-transporting ATPase subunit alpha-3 reviewed Transporter ATP1A3 IC50 '=' 8 nM
P54709 BXGT011069 Sodium/potassium-transporting ATPase subunit beta-3 reviewed Transporter ATP1B3 IC50 '=' 8 nM
P50993 BXGT010826 Sodium/potassium-transporting ATPase subunit alpha-2 reviewed Transporter ATP1A2 IC50 '=' 8 nM
P05026 BXGT006296 Sodium/potassium-transporting ATPase subunit beta-1 reviewed Transporter ATP1B1 IC50 '=' 8 nM
P14415 BXGT008010 Sodium/potassium-transporting ATPase subunit beta-2 reviewed Transporter ATP1B2 IC50 '=' 8 nM
P05023 BXGT006294 Sodium/potassium-transporting ATPase subunit alpha-1 reviewed Transporter ATP1A1 IC50 '=' 8 nM
P54710 BXGT011070 Sodium/potassium-transporting ATPase subunit gamma reviewed Transporter FXYD2 IC50 '=' 500 nM
Q13733 BXGT013394 Sodium/potassium-transporting ATPase subunit alpha-4 reviewed Transporter ATP1A4 IC50 '=' 500 nM
P13637 BXGT007933 Sodium/potassium-transporting ATPase subunit alpha-3 reviewed Transporter ATP1A3 IC50 '=' 500 nM
P54709 BXGT011069 Sodium/potassium-transporting ATPase subunit beta-3 reviewed Transporter ATP1B3 IC50 '=' 500 nM
P50993 BXGT010826 Sodium/potassium-transporting ATPase subunit alpha-2 reviewed Transporter ATP1A2 IC50 '=' 500 nM
P05026 BXGT006296 Sodium/potassium-transporting ATPase subunit beta-1 reviewed Transporter ATP1B1 IC50 '=' 500 nM
P14415 BXGT008010 Sodium/potassium-transporting ATPase subunit beta-2 reviewed Transporter ATP1B2 IC50 '=' 500 nM
P05023 BXGT006294 Sodium/potassium-transporting ATPase subunit alpha-1 reviewed Transporter ATP1A1 IC50 '=' 500 nM
P16473 BXGT008234 Thyrotropin receptor reviewed G-protein coupled receptor TSHR Potency - 477 nM
P54710 BXGT011070 Sodium/potassium-transporting ATPase subunit gamma reviewed Transporter FXYD2 IC50 '=' 120 nM
Q13733 BXGT013394 Sodium/potassium-transporting ATPase subunit alpha-4 reviewed Transporter ATP1A4 IC50 '=' 120 nM
P13637 BXGT007933 Sodium/potassium-transporting ATPase subunit alpha-3 reviewed Transporter ATP1A3 IC50 '=' 120 nM
P54709 BXGT011069 Sodium/potassium-transporting ATPase subunit beta-3 reviewed Transporter ATP1B3 IC50 '=' 120 nM
P50993 BXGT010826 Sodium/potassium-transporting ATPase subunit alpha-2 reviewed Transporter ATP1A2 IC50 '=' 120 nM
P05026 BXGT006296 Sodium/potassium-transporting ATPase subunit beta-1 reviewed Transporter ATP1B1 IC50 '=' 120 nM
P14415 BXGT008010 Sodium/potassium-transporting ATPase subunit beta-2 reviewed Transporter ATP1B2 IC50 '=' 120 nM
P05023 BXGT006294 Sodium/potassium-transporting ATPase subunit alpha-1 reviewed Transporter ATP1A1 IC50 '=' 120 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 6513 nM
Q96KQ7 BXGT019687 Histone-lysine N-methyltransferase EHMT2 reviewed Epigenetic regulator EHMT2 Potency - 4466 nM
Q16236 BXGT013624 Nuclear factor erythroid 2-related factor 2 reviewed Enzyme NFE2L2 Potency - 206 nM
O75496 BXGT005132 Geminin reviewed - GMNN Potency - 163 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 29092 nM
Q01705 BXGT012608 Neurogenic locus notch homolog protein 1 reviewed - Notch1 IC50 - - -
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00855 Nerium oleander Nerium oleander Medicinal Plant
BXGF01536 Veronica pectinata Veronica pectinata Others
BXGF01592 Plantago lanceolata Plantago lanceolata Medicinal Plant
BXGF02073 Tripodanthus acutifolius Tripodanthus acutifolius Medicinal Plant
BXGF02177 Croton rhamnifolius Croton rhamnifolius Others
BXGF03025 Scutellaria seleriana Scutellaria seleriana Others
BXGF03429 Digitalis lanata Digitalis lanata Medicinal Plant
BXGF03643 Cytisus scoparius Cytisus scoparius Medicinal Plant
BXGF03680 Aconitum brevicalcaratum Aconitum brevicalcaratum Others
BXGF03972 Crinum kirkii Crinum kirkii Medicinal Plant
BXGF04199 Isodon japonicus Isodon japonicus Medicinal Plant
BXGF04424 Hypericum triquetrifolium Hypericum triquetrifolium Medicinal Plant
BXGF04942 Calotropis gigantea Calotropis gigantea Medicinal Plant
BXGF05006 Ammodendron conollyi Ammodendron conollyi Others
BXGF05042 streptocaulon juventas streptocaulon juventas Human Edible Plant
BXGF05105 Cirsium dipsacolepis Cirsium dipsacolepis Medicinal Plant
BXGF05132 Mesembryanthemum anatomicum Mesembryanthemum anatomicum Medicinal Plant
BXGF05180 Malva sylvestris Malva sylvestris Medicinal Plant
BXGF05246 Viguiera annua Viguiera annua Others
BXGF05276 Digitalis purpurea Digitalis purpurea Medicinal Plant
BXGF05568 Eria subsessilis Eria subsessilis Others
BXGF05603 Angelica archangelica Angelica archangelica Medicinal Plant
BXGF05635 Cocculus diversifolius Cocculus diversifolius Others
BXGF05664 Myrica multiflora Myrica multiflora Medicinal Plant
BXGF05716 Trifolium apertum Trifolium apertum Others
BXGF05757 Solanum racemigerum Solanum racemigerum Others
BXGF05789 Teucrium pestalozzae Teucrium pestalozzae Others
BXGF06028 Knightia deplanchei Knightia deplanchei Others
BXGF06104 Ptilidium ciliare Ptilidium ciliare Others
BXGF06170 Asclepias curassavica Asclepias curassavica Medicinal Plant
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