General Information of the Compound
| Compound ID |
CP0875389
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-(4-(2-Hydroxyethoxy)-3,5-dimethoxyphenyl)-1-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl)propan-1-one
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C24H30O5S
|
||||||||||||||||||
| Molecular Weight |
430.566
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(OC)c1OCCO
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C24H30O5S/c1-13-20-15(12-16-21(20)24(16,2)3)23(30-13)17(26)7-6-14-10-18(27-4)22(29-9-8-25)19(11-14)28-5/h10-11,16,21,25H,6-9,12H2,1-5H3/t16-,21-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KIXRTBHYSNXMFM-IIBYNOLFSA-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