General Information of the Compound
| Compound ID |
CP0457367
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| Compound Name |
3,4,5-Trimethoxy-benzoic acid 4-[(R)-2-((Z)-octadec-9-enoylamino)-3-phosphonooxy-propyl]-phenyl ester
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| Structure |
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| Formula |
C37H56NO10P
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| Molecular Weight |
705.826
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| Canonical SMILES |
CCCCCCCC\C=C/CCCCCCCC(=O)N[C@@H](COP(O)(O)=O)Cc1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)cc1
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| InChI |
InChI=1S/C37H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(39)38-31(28-47-49(41,42)43)25-29-21-23-32(24-22-29)48-37(40)30-26-33(44-2)36(46-4)34(27-30)45-3/h12-13,21-24,26-27,31H,5-11,14-20,25,28H2,1-4H3,(H,38,39)(H2,41,42,43)/b13-12-/t31-/m1/s1
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| InChIKey |
MQBQSPXHYIAXMH-RPUPUBLZSA-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: PT03925, Lysophosphatidic acid receptor 1
Protein ID: PT02824, Lysophosphatidic acid receptor 3