Showing entry for 1R,9S-Hydrastine


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0049647
Compound Name1R,9S-Hydrastine
Structure
FormulaC21H21NO6
InchiKeyJZUTXVTYJDCMDU-RTBURBONSA-N
SMILESCOc1c(OC)ccc2c1C(=O)O[C@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2
InchiInChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m1/s1
IUPAC(3R)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
Molecular Weight383.14
Pubchem Id442247
Chembl IdCHEMBL475536
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 CHEMBL475536
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
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 AC50 - - -
P16473 BXGT008234 Thyrotropin receptor reviewed G-protein coupled receptor TSHR Potency '=' 12589 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 AC50 '=' 1258 nM
P16473 BXGT008234 Thyrotropin receptor reviewed G-protein coupled receptor TSHR Potency '=' 15848 nM
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 AC50 '=' 25118 nM
P04150 BXGT006154 Glucocorticoid receptor reviewed Nuclear receptor NR3C1 FC '=' 63 -
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 Potency '=' 15848 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 Potency '=' 79 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 5011 nM
Q9Y6L6 BXGT022334 Solute carrier organic anion transporter family member 1B1 reviewed Transporter SLCO1B1 Inhibition '=' 94 %
P40225 BXGT010168 Thrombopoietin reviewed - THPO Potency '=' 6309 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 Potency '=' 1 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 AC50 '=' 1 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 AC50 '=' 1995 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 Potency '=' 3981 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 Potency '=' 1258 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 AC50 - - -
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 AC50 '=' 5011 nM
P08482 BXGT006775 Muscarinic acetylcholine receptor M1 reviewed - Chrm1 Potency '=' 25118 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 AC50 '=' 7943 nM
Q92830 BXGT019379 Histone acetyltransferase KAT2A reviewed - KAT2A Potency - 15848 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 Potency '=' 7943 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 1995 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 AC50 '=' 15848 nM
Q99700 BXGT019949 Ataxin-2 reviewed Nucleic acid binding ATXN2 Potency - 12589 nM
Q9NPD5 BXGT021151 Solute carrier organic anion transporter family member 1B3 reviewed Transporter SLCO1B3 Inhibition '=' 84 %
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF03682 Imperata cylindrica Imperata cylindrica 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