Showing entry for 3Beta-O-(Beta-D-Diginosyl)-16Beta-Acetoxy-14-Hydroxy-5Beta,14Beta-Card-2-(22)-Enolide


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0040822
Compound Name3Beta-O-(Beta-D-Diginosyl)-16Beta-Acetoxy-14-Hydroxy-5Beta,14Beta-Card-2-(22)-Enolide
Structure
FormulaC32H48O9
InchiKeyJLPDBLFIVFSOCC-FZAFETKTSA-N
SMILESCO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O)C
InchiInChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+,23-,24-,25+,27+,28+,29+,30+,31-,32+/m1/s1
IUPAC[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate
Molecular Weight576.33
Pubchem Id12304185
Chembl IdCHEMBL229258
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 CHEMBL229258
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
Q01705 BXGT012608 Neurogenic locus notch homolog protein 1 reviewed - Notch1 IC50 '=' 2700 nM
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
BXGF01513 Rhododendron farrerae Rhododendron farrerae Others
BXGF01536 Veronica pectinata Veronica pectinata Others
BXGF01592 Plantago lanceolata Plantago lanceolata Medicinal Plant
BXGF01754 Cryptotaenia japonica Cryptotaenia japonica Medicinal Plant
BXGF02073 Tripodanthus acutifolius Tripodanthus acutifolius Medicinal Plant
BXGF02177 Croton rhamnifolius Croton rhamnifolius Others
BXGF03025 Scutellaria seleriana Scutellaria seleriana Others
BXGF03643 Cytisus scoparius Cytisus scoparius Medicinal Plant
BXGF03680 Aconitum brevicalcaratum Aconitum brevicalcaratum Others
BXGF03866 Toxicodendron succedaneum Toxicodendron succedaneum Medicinal Plant
BXGF03972 Crinum kirkii Crinum kirkii Medicinal Plant
BXGF04199 Isodon japonicus Isodon japonicus Medicinal Plant
BXGF04424 Hypericum triquetrifolium Hypericum triquetrifolium Medicinal Plant
BXGF05006 Ammodendron conollyi Ammodendron conollyi Others
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
BXGF05568 Eria subsessilis Eria subsessilis Others
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
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