General Information of the Compound
| Compound ID |
CP0408881
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(E)-N-[(4R,4aS,7R,7aR,12bS,13S)-3-(cyclopropylmethyl)-4a,9,13-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-thiophen-2-ylprop-2-enamide
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C28H32N2O5S
|
||||||||||||||||||
| Molecular Weight |
508.64
|
||||||||||||||||||
| Canonical SMILES |
CN([C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1cccs1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C28H32N2O5S/c1-29(21(32)9-6-17-3-2-14-36-17)19-10-11-28(34)25-23(33)18-7-8-20(31)24-22(18)27(28,26(19)35-24)12-13-30(25)15-16-4-5-16/h2-3,6-9,14,16,19,23,25-26,31,33-34H,4-5,10-13,15H2,1H3/b9-6+/t19-,23+,25-,26+,27+,28-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PWIAYFWDZXCTLH-VBHJYAQWSA-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