Showing entry for Methyl (1S,15R,17S,18S,19R,20R)-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 IdBXGC0012430
Compound NameMethyl (1S,15R,17S,18S,19R,20R)-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-KWTXYEQSSA-N
SMILESCOc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@@H]1[C@H](C2)C[C@@H]([C@H]([C@@H]1C(=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/t18-,22+,24-,27-,28+,31+/m0/s1
IUPACmethyl (1S,15R,17S,18S,19R,20R)-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 Id6604180
Chembl IdCHEMBL1396912
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 CHEMBL1396912
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
Q96KQ7 BXGT019687 Histone-lysine N-methyltransferase EHMT2 reviewed Epigenetic regulator EHMT2 Potency - 8912 nM
P16473 BXGT008234 Thyrotropin receptor reviewed G-protein coupled receptor TSHR Potency '=' 15848 nM
Q16665 BXGT013653 Hypoxia-inducible factor 1-alpha reviewed Transcription factor HIF1A Potency '=' 10000 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 7943 nM
P68871 BXGT011615 Hemoglobin subunit beta reviewed - HBB Potency '=' 15848 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 AC50 - - -
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency '=' 17782 nM
O94782 BXGT005332 Ubiquitin carboxyl-terminal hydrolase 1 reviewed Enzyme USP1 Potency - 31622 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 AC50 - - -
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 AC50 '=' 15848 nM
Q03164 BXGT012700 Histone-lysine N-methyltransferase 2A reviewed - KMT2A Potency '=' 14125 nM
O00255 BXGT003903 Menin reviewed - MEN1 Potency '=' 14125 nM
P51450 BXGT010847 Nuclear receptor ROR-gamma reviewed - Rorc Potency '=' 12589 nM
Q16637 BXGT013646 Survival motor neuron protein reviewed Epigenetic regulator SMN1 Potency '=' 1412 nM
P00352 BXGT005510 Retinal dehydrogenase 1 reviewed Enzyme ALDH1A1 Potency '=' 6309 nM
B2RXH2 BXGT002006 Lysine-specific demethylase 4E reviewed - KDM4E Potency '=' 10000 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 AC50 - - -
O75604 BXGT005139 Ubiquitin carboxyl-terminal hydrolase 2 reviewed Enzyme USP2 Potency '=' 10000 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 AC50 '=' 7943 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF05269 Hypericum perforatum Hypericum perforatum Medicinal Plant
BXGF05814 Rauvolfia serpentina Rauvolfia serpentina 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