Showing entry for 2-Methyl-But-2-Enoic Acid [17-(1-Dimethylamino-Ethyl)-4-Hydroxy-10,13-Dimethyl-4,7,8,9,10,11,12,13,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-Amide


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0045124
Compound Name2-Methyl-But-2-Enoic Acid [17-(1-Dimethylamino-Ethyl)-4-Hydroxy-10,13-Dimethyl-4,7,8,9,10,11,12,13,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-Amide
Structure
FormulaC28H46N2O2
InchiKeyVLFYYOVMWNJQBE-KFRXLHHWSA-N
SMILESC/C=C(/C(=N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)[C@H]1O)C)O)\C
InchiInChI=1S/C28H46N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,18-22,24-25,31H,9,11-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21-,22-,24-,25+,27+,28+/m0/s1
IUPAC(E)-N-[(3S,4R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
Molecular Weight442.36
Pubchem Id11154961
Chembl IdCHEMBL2368067
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 50421635
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 BXGT008751 Acetylcholinesterase reviewed Enzyme ACHE - 30200 - -
CHEMBL CHEMBL2368067
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
P22303 BXGT008751 Acetylcholinesterase reviewed Enzyme ACHE IC50 '=' 30199 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF04506 Sarcococca saligna Sarcococca saligna 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