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Graveoline

AlkaPlorer ID: AK010957

Synonym: None

IUPAC Name: 2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4-one

Structure

SMILES: CN1C(C2=CC=C3OCOC3=C2)=CC(=O)C2=CC=CC=C21

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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

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InChIKey: COBBNRKBTCBWQP-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Ruta graveolens Ruta Rutaceae Sapindales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 279.295

TPSA？: 40.46

MolLogP？: 2.934200000000001

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Agrostis stolonifera Agrostis stolonifera Activity nan None 10.1021/jf0497298
Allium cepa Allium cepa Inhibition nan % 10.1021/jf0497298
Botrytis cinerea Botrytis cinerea Activity nan None 10.1021/jf0259361
Chlamydia pneumoniae Chlamydia pneumoniae Inhibition 5.3 % 10.1021/acs.jnatprod.6b01052
Colletotrichum fragariae Colletotrichum fragariae GI nan None 10.1021/jf0259361
Diaporthe ampelina Diaporthe ampelina Activity nan None 10.1021/jf0259361
Electrophorus electricus Acetylcholinesterase Inhibition 31.08 % 10.1016/j.bmc.2012.09.040
Equus caballus Cholinesterase Inhibition 9.48 % 10.1016/j.bmc.2012.09.040
Equus caballus Ferritin light chain Potency 11220.2 nM None
Fusarium oxysporum Fusarium oxysporum GI 44.0 % 10.1021/jf0259361
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 11220.2 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 15848.9 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 39810.7 nM None
Homo sapiens Cytochrome P450 1A2 AC50 5011.87 nM None
Homo sapiens Cytochrome P450 2C19 AC50 1995.26 nM None
Homo sapiens Cytochrome P450 2C19 Potency 1995.3 nM None
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 1584.89 nM None
Homo sapiens Cytochrome P450 2D6 Potency 1584.9 nM None
Homo sapiens Cytochrome P450 3A4 AC50 10000.0 nM None
Homo sapiens Cytochrome P450 3A4 Potency 10000.0 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 12589.3 nM None
Homo sapiens Glucagon-like peptide 1 receptor Potency 3548.1 nM None
Homo sapiens HL Activity 100.4 % 10.1021/acs.jnatprod.6b01052
Homo sapiens Hypoxia-inducible factor 1 alpha Potency 7943.3 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 12589.3 nM None
Homo sapiens Lysine-specific demethylase 4D-like Potency 31622.8 nM None
Homo sapiens Parathyroid hormone receptor Potency 100000.0 nM None
Homo sapiens Prelamin-A/C Potency 3162.3 nM None
Homo sapiens Rap guanine nucleotide exchange factor 4 Potency 3162.3 nM None
Lactuca sativa Lactuca sativa Activity nan None 10.1021/jf0497298
Lemna aequinoctialis Lemna aequinoctialis Activity nan None 10.1021/jf0497298
Lemna aequinoctialis Lemna aequinoctialis GI nan None 10.1021/jf0497298
Phomopsis obscurans Phomopsis obscurans GI 100.0 % 10.1021/jf0259361
Plasmodium falciparum Plasmodium falciparum Potency 3.3 nM None
Plasmodium falciparum Plasmodium falciparum Potency 414.7 nM None
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402

Metabolism Information