Phyto4Health

Butanedione

Representations & DB's id
ChEBI: CHEBI:16583
ChEMBL: CHEMBL365809
PubChem: 650
IUPAC: butane-2,3-dione
Standard InChI: InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
Standard InChI Key: QSJXEFYPDANLFS-UHFFFAOYSA-N
SMILES: CC(=O)C(=O)C

Molecular propeties
AlogP: 0.16
Hydrogen bonds acceptors: 2
Hydrogen bonds donors: 0
Rotatable bonds: 1
Number of rings: 0
Molecular Weight: 86.04
Topological polar surface area: 34.1
Number of aromatic rings: 0
Fsp3: 0.5
Number of carbons: 4

Plant sources

Part of plant Plant name Ref.
PlantFagopyrum esculentum
PlantVaccinium vitis-idaea
PlantGossypium herbaceum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Ki100000 nMCarboxylesterase 2O00748
Ki100000 nMAcyl coenzyme A:cholesterol acyltransferaseP23141
Ki100000 nMAcetylcholinesteraseP22303
Ki100000 nMButyrylcholinesteraseP06276
Potency31622.8 nMThyroid stimulating hormone receptorP16473
Potency3981.1 nMThyroid stimulating hormone receptorP16473
Potency3981.1 nMThyroid stimulating hormone receptorP16473
Potency10000 nMThrombopoietinP40225
Potency10000 nMThrombopoietinP40225
Potency10000 nMHistone-lysine N-methyltransferase, H3 lysine-9 specific 3Q96KQ7
Potency44668.4 nMChromobox protein homolog 1P83916
Ki100000 nMAcyl coenzyme A:cholesterol acyltransferaseP23141
Ki100000 nMCarboxylesterase 2O00748
Ki100000 nMAcetylcholinesteraseP22303
Ki100000 nMButyrylcholinesteraseP06276
Potency59557.2 nMNuclear factor erythroid 2-related factor 2Q16236