General Information of the Compound
| Compound ID |
CP0901837
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| Compound Name |
3-(4-(2-Hydroxyethoxy)-2,3,5-trimethylphenyl)-1-((3bS,4aR)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophen-1-yl)propan-1-one
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| Structure |
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| Formula |
C25H32O3S
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| Molecular Weight |
412.595
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| Canonical SMILES |
Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)c(C)c(C)c1OCCO
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| InChI |
InChI=1S/C25H32O3S/c1-13-11-17(14(2)15(3)23(13)28-10-9-26)7-8-20(27)24-18-12-19-22(25(19,5)6)21(18)16(4)29-24/h11,19,22,26H,7-10,12H2,1-6H3/t19-,22-/m1/s1
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| InChIKey |
JEDYEDGJRRMJRZ-DENIHFKCSA-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