ONO-AE1-259   

GtoPdb Ligand ID: 1932

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 77.76
Molecular weight 410.22
XLogP 4.59
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES C=CCC1(CCC1)C(CC=CC1C(O)CC(C1CC=CCCCC(=O)O)Cl)O
Isomeric SMILES C=CCC1(CCC1)[C@H](C/C=C/[C@H]1[C@H](O)C[C@H]([C@@H]1C/C=C\CCCC(=O)O)Cl)O
InChI InChI=1S/C23H35ClO4/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h2-3,5,7,10,17-21,25-26H,1,4,6,8-9,11-16H2,(H,27,28)/b5-3-,10-7+/t17-,18-,19-,20-,21+/m1/s1
InChI Key XXTBGKDWFYXGDZ-KJCKJCAZSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(Z)-7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(E,4S)-4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
Database Links
ChEMBL Ligand CHEMBL3286796
GtoPdb PubChem SID 135650767
PubChem CID 5311228
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