Phyto4Health

Getiacaulein

Representations & DB's id
ChEBI: CHEBI:5313
ChEMBL: CHEMBL467590
PubChem: 5281634
IUPAC: 2,8-dihydroxy-1,6-dimethoxyxanthen-9-one
Standard InChI: InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3
Standard InChI Key: WYOSCUWDVFHQFY-UHFFFAOYSA-N
SMILES: COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)O

Molecular propeties
AlogP: 2.37
Hydrogen bonds acceptors: 6
Hydrogen bonds donors: 2
Rotatable bonds: 2
Number of rings: 3
Molecular Weight: 288.06
Topological polar surface area: 85.2
Number of aromatic rings: 3
Fsp3: 0.133
Number of carbons: 15

Plant sources

Part of plant Plant name Ref.
PlantRosmarinus officinalis
PlantRosmarinus officinalis
PlantGlycyrrhiza glabra
PlantGlycyrrhiza glabra

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Potency15848.9 nMPrelamin-A/CP02545
Potency28183.8 nMLysine-specific demethylase 4D-likeB2RXH2
Potency12589.3 nMMicrotubule-associated protein tauP10636
Potency22387.2 nMAldehyde dehydrogenase 1A1P00352
Potency14125.4 nM15-hydroxyprostaglandin dehydrogenase [NAD+]P15428
Potency29092.9 nMNuclear factor erythroid 2-related factor 2Q16236
Potency50118.7 nMCellular tumor antigen p53P04637
Potency18356.4 nMATPase family AAA domain-containing protein 5Q96QE3
Potency79432.8 nMHistone-lysine N-methyltransferase, H3 lysine-9 specific 3Q96KQ7
Potency23109.3 nMATPase family AAA domain-containing protein 5Q96QE3
Potency11220.2 nMAtaxin-2Q99700
Potency14125.4 nMGlucagon-like peptide 1 receptorP43220