Phyto4Health

Graveoline

Representations & DB's id
ChEBI: CHEBI:5541
ChEMBL: CHEMBL1371756
PubChem: 353825
IUPAC: 2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4-one
Standard InChI: InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3
Standard InChI Key: COBBNRKBTCBWQP-UHFFFAOYSA-N
SMILES: Cn1c(cc(=O)c2c1cccc2)c1ccc2c(c1)OCO2

Molecular propeties
AlogP: 2.93
Hydrogen bonds acceptors: 4
Hydrogen bonds donors: 0
Rotatable bonds: 1
Number of rings: 4
Molecular Weight: 279.09
Topological polar surface area: 38.8
Number of aromatic rings: 3
Fsp3: 0.118
Number of carbons: 17

Plant sources

Part of plant Plant name Ref.
PlantRuta graveolens
PlantRuta graveolens
PlantRuta graveolens

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Potency3162.3 nMPrelamin-A/CP02545
Potency12589.3 nMEndoplasmic reticulum-associated amyloid beta-peptide-binding proteinQ99714
Potency12589.3 nMLysine-specific demethylase 4D-likeB2RXH2
Potency31622.8 nMLysine-specific demethylase 4D-likeB2RXH2
Potency1995.3 nMCytochrome P450 2C19P33261
Potency7943.3 nMHypoxia-inducible factor 1 alphaQ16665
Potency15848.9 nMAldehyde dehydrogenase 1A1P00352
Potency39810.7 nMAldehyde dehydrogenase 1A1P00352
Potency7943.3 nMHypoxia-inducible factor 1 alphaQ16665
Potency11220.2 nM15-hydroxyprostaglandin dehydrogenase [NAD+]P15428
Potency10000 nMCytochrome P450 3A4P08684
Potency1584.9 nMCytochrome P450 2D6P10635
Potency10000 nMCytochrome P450 3A4P08684
Potency3548.1 nMGlucagon-like peptide 1 receptorP43220