ONO-AE1-329   Click here for help

GtoPdb Ligand ID: 1933

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 14
Topological polar surface area 154.66
Molecular weight 468.16
XLogP 1.91
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COCc1ccccc1CCC(C=CC1C(O)CC(=O)C1SCCCSCC(=O)O)O
Isomeric SMILES COCc1ccccc1CC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O)O
InChI InChI=1S/C23H32O6S2/c1-29-14-17-6-3-2-5-16(17)7-8-18(24)9-10-19-20(25)13-21(26)23(19)31-12-4-11-30-15-22(27)28/h2-3,5-6,9-10,18-20,23-25H,4,7-8,11-15H2,1H3,(H,27,28)/b10-9+/t18-,19-,20+,23+/m0/s1
InChI Key BVGVPUMSPSNRRQ-CNOJNPITSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-[(1R,2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-[2-(methoxymethyl)phenyl]pent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetic acid
Database Links Click here for help
GtoPdb PubChem SID 135650768
PubChem CID 5311230
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