General Information of the Compound
| Compound ID |
CP0391098
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| Compound Name |
4-[(2R,4aR,5S,6R,7aS)-5-[(4-chloro-3-methylphenoxy)methyl]-6-hydroxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]thiophene-2-carboxylic acid
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| Structure |
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| Formula |
C21H23ClO5S
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| Molecular Weight |
422.93
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| Canonical SMILES |
Cc1cc(OC[C@H]2[C@H](O)C[C@@H]3O[C@H](CC[C@H]23)c2csc(c2)C(O)=O)ccc1Cl
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| InChI |
InChI=1S/C21H23ClO5S/c1-11-6-13(2-4-16(11)22)26-9-15-14-3-5-18(27-19(14)8-17(15)23)12-7-20(21(24)25)28-10-12/h2,4,6-7,10,14-15,17-19,23H,3,5,8-9H2,1H3,(H,24,25)/t14-,15-,17-,18-,19+/m1/s1
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| InChIKey |
BOUVPWYXHRMMHT-YRGVVPAESA-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: PT01205, Prostaglandin E2 receptor EP1 subtype
Protein ID: PT00948, Prostaglandin E2 receptor EP2 subtype
Protein ID: PT01367, Prostaglandin E2 receptor EP3 subtype
Protein ID: PT01534, Prostaglandin E2 receptor EP4 subtype
Protein ID: PT01823, Prostaglandin F2-alpha receptor