General Information of the Compound
| Compound ID |
CP0372156
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2R,3S,5S)-5-[(hydrogen phosphonatooxy)methyl]-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-ium
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C20H34NO5P
|
||||||||||||||||||
| Molecular Weight |
399.468
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCc1ccc(cc1)[C@@H]1C[C@@H](COP(O)([O-])=O)[NH2+][C@H]1CO
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C20H34NO5P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)19-13-18(21-20(19)14-22)15-26-27(23,24)25/h9-12,18-22H,2-8,13-15H2,1H3,(H2,23,24,25)/t18-,19-,20-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DKHSWCUVNLYVPR-UFYCRDLUSA-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3
Protein ID: PT01779, Sphingosine 1-phosphate receptor 4
Protein ID: PT01780, Sphingosine 1-phosphate receptor 5