ω-Hydroxyemodin   Click here for help

GtoPdb Ligand ID: 11005

Synonyms: Citreorosein | omega-Hydroxyemodin
Comment: ω-Hydroxyemodin is a polyhydroxyanthraquinone isolated from Penicillium restrictum. It has been investigated as an alternative or adjunctive to conventional antibiotics in the treatment of antibiotic-resistant infections, including invasive skin and soft tissue infections (SSTIs) caused by Staphylococcus aureus [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 4
Rotatable bonds 1
Topological polar surface area 115.06
Molecular weight 286.05
XLogP 1.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O
Isomeric SMILES OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O
InChI InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2
InChI Key YQHZABGPIPECSQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione
Synonyms Click here for help
Citreorosein | omega-Hydroxyemodin
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo 188
Other databases
CAS Registry No. 481-73-2 (source: Scifinder)
ChEBI CHEBI:81348
ChEMBL Ligand CHEMBL290932
GtoPdb PubChem SID 405560446
PubChem CID 361512
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