Showing entry for Methyl 6,18-Dimethoxy-17-(3,4,5-Trimethoxybenzoyl)Oxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0042143
Compound NameMethyl 6,18-Dimethoxy-17-(3,4,5-Trimethoxybenzoyl)Oxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate
Structure
FormulaC33H40N2O9
InchiKeyQEVHRUUCFGRFIF-UHFFFAOYSA-N
SMILESCOc1ccc2c(c1)[nH]c1c2CCN2C1CC1C(C2)CC(C(C1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC
InchiInChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3
IUPACmethyl 6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Molecular Weight608.27
Pubchem Id5052
Chembl IdCHEMBL357497
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 CHEMBL357497
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
O97447 BXGT005436 Putative fructose-1,6-bisphosphate aldolase unreviewed - ald Potency '=' 15811 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 10000 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 10000 nM
Q13951 BXGT013407 Core-binding factor subunit beta reviewed - CBFB Potency - 39810 nM
Q01196 BXGT012575 Runt-related transcription factor 1 reviewed Transcription factor RUNX1 Potency - 39810 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 31622 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 31622 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency '=' 28183 nM
O15296 BXGT004148 Arachidonate 15-lipoxygenase B reviewed Enzyme ALOX15B Potency - 7943 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency '=' 70794 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 3162 nM
B2RXH2 BXGT002006 Lysine-specific demethylase 4E reviewed - KDM4E Potency '=' 19952 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 15848 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 29855 nM
O97447 BXGT005436 Putative fructose-1,6-bisphosphate aldolase unreviewed - ald Potency '=' 9976 nM
P27695 BXGT009199 DNA-(apurinic or apyrimidinic site) lyase reviewed - APEX1 Potency - 44668 nM
P10636 BXGT007596 Microtubule-associated protein tau reviewed - MAPT Potency '=' 28183 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 33498 nM
Q9HC16 BXGT020525 DNA dC->dU-editing enzyme APOBEC-3G reviewed Enzyme APOBEC3G Potency - 5956 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF02452 Alstonia yunnanensis Alstonia yunnanensis Medicinal Plant
BXGF02745 Rauvolfia verticillata Rauvolfia verticillata Medicinal Plant
BXGF05552 Catharanthus roseus Catharanthus roseus Medicinal Plant
BXGF05814 Rauvolfia serpentina Rauvolfia serpentina Medicinal Plant
BXGF06227 Rauvolfia vomitoria Rauvolfia vomitoria 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