General Information of the Compound
| Compound ID |
CP0496074
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| Compound Name |
(2S,3R,5R)-5-[(hydrogen phosphonatooxy)methyl]-2-(hydroxymethyl)-3-(4-octylphenyl)pyrrolidin-1-ium
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| Structure |
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| Formula |
C20H34NO5P
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| Molecular Weight |
399.468
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| Canonical SMILES |
CCCCCCCCc1ccc(cc1)[C@H]1C[C@H](COP(O)([O-])=O)[NH2+][C@@H]1CO
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| 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-/m1/s1
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| InChIKey |
DKHSWCUVNLYVPR-VAMGGRTRSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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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