Showing entry for Acetyldigitoxins


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0043849
Compound NameAcetyldigitoxins
Structure
FormulaC43H66O14
InchiKeyHPMZBILYSWLILX-UMDUKNJSSA-N
SMILESCC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C
InchiInChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1
IUPAC[(2R,3R,4S,6S)-3-hydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methylo
Molecular Weight806.45
Pubchem Id5284512
Chembl IdCHEMBL3545057
Targets of Information Source
DrugBank DB00511
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
P05023 BXGT006294 Sodium/potassium-transporting ATPase subunit alpha-1 reviewed Transporter ATP1A1 approved inhibitor
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 CHEMBL3545057
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
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00453 Towel gourd Luffa aegyptiaca Gourds
BXGF01388 Cordyline fruticosa Cordyline fruticosa Medicinal Plant
BXGF01613 Phoenix canariensis Phoenix canariensis Medicinal Plant
BXGF02516 Aria arguta Aria arguta Others
BXGF02548 Hemerocallis fulva Hemerocallis fulva Medicinal Plant
BXGF02636 Erysimum repandum Erysimum repandum Medicinal Plant
BXGF02786 Rubus coreanus Rubus coreanus Human Edible Plant
BXGF02808 Begonia glabra Begonia glabra Medicinal Plant
BXGF02886 Strychnos splendens Strychnos splendens Others
BXGF03429 Digitalis lanata Digitalis lanata Medicinal Plant
BXGF04384 Atropa belladona Atropa belladona Others
BXGF05276 Digitalis purpurea Digitalis purpurea 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