General Information of the Compound
| Compound ID |
CP0878805
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| Compound Name |
3-(4-(2-Hydroxyethoxy)-2,6-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
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| Structure |
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| Formula |
C24H30O5S
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| Molecular Weight |
430.566
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| Canonical SMILES |
COc1cc(OCCO)cc(OC)c1CCC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C
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| InChI |
InChI=1S/C24H30O5S/c1-13-21-16(12-17-22(21)24(17,2)3)23(30-13)18(26)7-6-15-19(27-4)10-14(29-9-8-25)11-20(15)28-5/h10-11,17,22,25H,6-9,12H2,1-5H3/t17-,22-/m1/s1
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| InChIKey |
QNUZJSWZRAWSCZ-VGOFRKELSA-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