5-Hydroxymethyl-2-furfural   Click here for help

GtoPdb Ligand ID: 10939

Abbreviated name: 5HMF
PDB Ligand
Comment: A component of natural medicinal honeys, blocks the ion conductance but not the water flux through human Aquaporin-1 (AQP1) channels, and impairs AQP1-dependent cell migration and invasiveness in cancer cell lines.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 50.44
Molecular weight 126.03
XLogP -0.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCc1ccc(o1)C=O
Isomeric SMILES OCc1ccc(o1)C=O
InChI InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
InChI Key NOEGNKMFWQHSLB-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
5-(hydroxymethyl)furan-2-carbaldehyde
Database Links Click here for help
CAS Registry No. 67-47-0
ChEBI CHEBI:412516
ChEMBL Ligand ChEMBL185885
GtoPdb PubChem SID 405560380
PubChem CID 237332
RCSB PDB Ligand FUX
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