cytosporone B   Click here for help

GtoPdb Ligand ID: 5424

Synonyms: dothiorelone G
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 83.83
Molecular weight 322.18
XLogP 4.79
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCC(=O)c1c(O)cc(cc1CC(=O)OCC)O
Isomeric SMILES CCCCCCCC(=O)c1c(O)cc(cc1CC(=O)OCC)O
InChI InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3
InChI Key UVVWQQKSNZLUQA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
Synonyms Click here for help
dothiorelone G
Database Links Click here for help
CAS Registry No. 321661-62-5
ChEMBL Ligand CHEMBL1221517
GtoPdb PubChem SID 178102077
PubChem CID 10687292
RCSB PDB Ligand E4L
Search Google for chemical match using the InChIKey UVVWQQKSNZLUQA-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey UVVWQQKSNZLUQA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UVVWQQKSNZLUQA-UHFFFAOYSA-N

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Tocris
Cytosporone B
Cat. No. 5459