General Information of the Compound
| Compound ID |
CP0411353
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropanecarbonyl)-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C29H32N2O6
|
||||||||||||||||||
| Molecular Weight |
504.583
|
||||||||||||||||||
| Canonical SMILES |
COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)C(=O)C1CC1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H32N2O6/c1-30(23(32)8-3-17-10-14-36-16-17)20-9-11-29(34)22-15-19-6-7-21(35-2)25-24(19)28(29,26(20)37-25)12-13-31(22)27(33)18-4-5-18/h3,6-8,10,14,16,18,20,22,26,34H,4-5,9,11-13,15H2,1-2H3/b8-3+/t20-,22-,26+,28+,29-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
OZILLMNBXNRGSW-HAEYVOLGSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT02001, Orexin/Hypocretin receptor type 1