Phyto4Health

Pentosalen

Representations & DB's id
ChEBI: CHEBI:5885
ChEMBL: CHEMBL453805
PubChem: 10212
IUPAC: 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Standard InChI: InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
Standard InChI Key: OLOOJGVNMBJLLR-UHFFFAOYSA-N
SMILES: CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C

Molecular propeties
AlogP: 3.88
Hydrogen bonds acceptors: 4
Hydrogen bonds donors: 0
Rotatable bonds: 3
Number of rings: 3
Molecular Weight: 270.09
Topological polar surface area: 48.7
Number of aromatic rings: 3
Fsp3: 0.188
Number of carbons: 16

Plant sources

Part of plant Plant name Ref.
PlantArnica foliosa
PlantRubus idaeus
PlantJuglans regia

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Others57 %Serotonin 7 (5-HT7) receptorP34969
IC5030500 nMBeta-secretase 1P56817
Potency28183.8 nMAldehyde dehydrogenase 1A1P00352
Potency28183.8 nMLysosomal alpha-glucosidaseP10253
Potency5011.9 nMCytochrome P450 3A4P08684
Potency28183.8 nMLysosomal alpha-glucosidaseP10253
Potency5011.9 nMCytochrome P450 3A4P08684
Potency17782.8 nMLysine-specific demethylase 4AO75164
Potency100000 nMEyes absent homolog 2O00167
Potency33587.5 nMHistone-lysine N-methyltransferase, H3 lysine-9 specific 3Q96KQ7
Potency100000 nMChromobox protein homolog 1P83916
IC50100000 nMDual specificity protein phosphatase 3P51452
IC50100000 nMProtein-tyrosine phosphatase LC-PTPP35236
IC5091800 nMBeta-secretase 1P56817
Potency2238.7 nMGlucagon-like peptide 1 receptorP43220
IC5028000 nMP-glycoprotein 1P08183
Others101.8 %Isocitrate dehydrogenase [NADP] cytoplasmicO75874
Others99 %Isocitrate dehydrogenase [NADP] cytoplasmicO75874