isocarbacyclin   Click here for help

GtoPdb Ligand ID: 1934

Synonyms: 9-O-methanoprostaglandin I
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 77.76
Molecular weight 350.25
XLogP 4
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC1C(O)CC2C1CC(=C2)CCCCC(=O)O)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1CC(=C2)CCCCC(=O)O)O
InChI InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10+/t16-,17-,18+,19-,20+/m0/s1
InChI Key JANVYOZZTKSZGN-WCAFQOMDSA-N
References
1. Kiriyama M, Ushikubi F, Kobayashi T, Hirata M, Sugimoto Y, Narumiya S. (1997)
Ligand binding specificities of the eight types and subtypes of the mouse prostanoid receptors expressed in Chinese hamster ovary cells.
Br J Pharmacol, 122 (2): 217-24. [PMID:9313928]