General Information of the Compound
| Compound ID |
CP0067334
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-6a,10b-dimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-4,10-dioxo-dodecahydro-1H-benzo[f]isochromene-7-carboxylate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H28N2O8
|
||||||||||||||||||
| Molecular Weight |
448.472
|
||||||||||||||||||
| Canonical SMILES |
COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1nc(C)no1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H28N2O8/c1-10-23-18(32-24-10)15-9-22(4)12(20(28)31-15)6-7-21(3)13(19(27)29-5)8-14(30-11(2)25)16(26)17(21)22/h12-15,17H,6-9H2,1-5H3/t12-,13-,14-,15-,17-,21-,22-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ZSVADCKXEHDXBE-XOKLNVNFSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT01791, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor