ONO-AE1-437   Click here for help

GtoPdb Ligand ID: 8541

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 129.36
Molecular weight 436.19
XLogP 1.66
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COCc1cccc(c1)CC(C=CC1C(O)CC(=O)C1CCSCCCC(=O)O)O
Isomeric SMILES COCc1cccc(c1)C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCSCCCC(=O)O)O
InChI InChI=1S/C23H32O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,7-8,12,18-21,24-25H,3,6,9-11,13-15H2,1H3,(H,27,28)/b8-7+/t18-,19-,20-,21-/m1/s1
InChI Key ORSJUPRAHPZYRL-XHTUOEPPSA-N
References
1. Miyamoto M, Ito H, Mukai S, Kobayashi T, Yamamoto H, Kobayashi M, Maruyama T, Akiyama H, Nakamura T. (2003)
Simultaneous stimulation of EP2 and EP4 is essential to the effect of prostaglandin E2 in chondrocyte differentiation.
Osteoarthr. Cartil., 11 (9): 644-52. [PMID:12954235]