General Information of the Compound
| Compound ID |
CP0500818
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(1-ethyl-1H-1,2,3-triazol-4-yl)-6a,10b-dimethyl-4,10-dioxododecahydro-1H-benzo[f]isochromene-7-carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C23H31N3O7
|
||||||||||||||||||
| Molecular Weight |
461.515
|
||||||||||||||||||
| Canonical SMILES |
CCn1cc(nn1)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C23H31N3O7/c1-6-26-11-15(24-25-26)17-10-23(4)13(21(30)33-17)7-8-22(3)14(20(29)31-5)9-16(32-12(2)27)18(28)19(22)23/h11,13-14,16-17,19H,6-10H2,1-5H3/t13-,14-,16-,17-,19-,22-,23-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WPEQHEAWQYBXFD-GRTRAUACSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01791, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor