ONO-AE1-437   

GtoPdb Ligand ID: 8541

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
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
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]