Showing entry for (3R)-6,7-Dimethoxy-3-[(5R)-4-Methoxy-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-3H-2-Benzofuran-1-One


　 　 　 　 　 　 　 　 　 　 　 　 　 　 　
General Compound Information
BXGC IdBXGC0015100
Compound Name(3R)-6,7-Dimethoxy-3-[(5R)-4-Methoxy-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-3H-2-Benzofuran-1-One
Structure
FormulaC22H23NO7
InchiKeyAKNNEGZIBPJZJG-QZTJIDSGSA-N
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1
InchiInChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m1/s1
IUPAC(3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
Molecular Weight413.15
Pubchem Id31411
Chembl IdCHEMBL1403892
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 CHEMBL1403892
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
Q92830 BXGT019379 Histone acetyltransferase KAT2A reviewed - KAT2A Potency - 354 nM
P08482 BXGT006775 Muscarinic acetylcholine receptor M1 reviewed - Chrm1 Potency '=' 125 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 AC50 '=' 5011 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 Potency '=' 316 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 Potency '=' 398 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 Potency '=' 1584 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 Potency '=' 15848 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 AC50 '=' 2511 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 AC50 '=' 10000 nM
P08684 BXGT006812 Cytochrome P450 3A4 reviewed Enzyme CYP3A4 Potency '=' 2511 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 AC50 '=' 1258 nM
Q9NUW8 BXGT021219 Tyrosyl-DNA phosphodiesterase 1 reviewed Enzyme TDP1 Potency - 26608 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 Potency '=' 10000 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 Potency '=' 2511 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 Potency '=' 1258 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 Potency '=' 1258 nM
P05177 BXGT006336 Cytochrome P450 1A2 reviewed Enzyme CYP1A2 AC50 - - -
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 AC50 '=' 2511 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 Potency '=' 5011 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 Potency '=' 25118 nM
P10635 BXGT007595 Cytochrome P450 2D6 reviewed - CYP2D6 AC50 '=' 25118 nM
P11712 BXGT007738 Cytochrome P450 2C9 reviewed - CYP2C9 Potency '=' 2511 nM
P33261 BXGT009707 Cytochrome P450 2C19 reviewed - CYP2C19 AC50 '=' 2511 nM
Foods  containing  the  compound
Foods
BXGF Id Food Name Scientific Name Food Group
BXGF Id Food Name Scientific Name Food Group
BXGF00402 Opium poppy Papaver somniferum Herbs and Spices
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