General Information of the Compound
| Compound ID |
CP0878804
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| Compound Name |
3-(4-(2-Hydroxyethoxy)-2,6-dimethylphenyl)-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 |
C24H30O3S
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| Molecular Weight |
398.568
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| Canonical SMILES |
Cc1cc(OCCO)cc(C)c1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
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| InChI |
InChI=1S/C24H30O3S/c1-13-10-16(27-9-8-25)11-14(2)17(13)6-7-20(26)23-18-12-19-22(24(19,4)5)21(18)15(3)28-23/h10-11,19,22,25H,6-9,12H2,1-5H3/t19-,22-/m1/s1
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| InChIKey |
VGGPMFIMQJSCIM-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