General Information of the Compound
| Compound ID |
CP0415385
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| Compound Name |
4-(2-{(1R,2R,3R)-3-Hydroxy-2-[(E)-(S)-3-hydroxy-4-(4-hydroxy-3-methyl-phenyl)-but-1-enyl]-5-oxo-cyclopentyl}-ethylsulfanyl)-butyric acid
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| Structure |
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| Formula |
C22H30O6S
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| Molecular Weight |
422.543
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| Canonical SMILES |
Cc1cc(C[C@H](O)\C=C\[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(O)=O)ccc1O
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| InChI |
InChI=1S/C22H30O6S/c1-14-11-15(4-7-19(14)24)12-16(23)5-6-17-18(21(26)13-20(17)25)8-10-29-9-2-3-22(27)28/h4-7,11,16-18,20,23-25H,2-3,8-10,12-13H2,1H3,(H,27,28)/b6-5+/t16-,17-,18-,20-/m1/s1
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| InChIKey |
KZNUTTVPLNHFID-ZVAONMGWSA-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: PT02279, Prostacyclin receptor
Protein ID: PT02988, Prostaglandin E2 receptor EP1 subtype
Protein ID: PT02989, Prostaglandin E2 receptor EP2 subtype
Protein ID: PT02345, Prostaglandin E2 receptor EP3 subtype
Protein ID: PT02346, Prostaglandin E2 receptor EP4 subtype