4'-Methoxymadisone

Details

• Internal ID: 0d9caa82-2f2e-4ee9-a8c8-3446643ca2a1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[2-hydroxy-3-(2-hydroxyethyl)-4,6-dimethoxyphenyl]ethanone
• InChI: InChI=1S/C12H16O5/c1-7(14)11-10(17-3)6-9(16-2)8(4-5-13)12(11)15/h6,13,15H,4-5H2,1-3H3
• InChI Key: BDPDPOKXGJHYIU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9783	97.83%
Caco-2	+	0.6861	68.61%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9126	91.26%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.7729	77.29%
OATP1B3 inhibitior	+	0.9292	92.92%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8719	87.19%
P-glycoprotein inhibitior	-	0.9006	90.06%
P-glycoprotein substrate	-	0.8015	80.15%
CYP3A4 substrate	-	0.5531	55.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7961	79.61%
CYP3A4 inhibition	-	0.7204	72.04%
CYP2C9 inhibition	-	0.8044	80.44%
CYP2C19 inhibition	-	0.7239	72.39%
CYP2D6 inhibition	-	0.9098	90.98%
CYP1A2 inhibition	+	0.6806	68.06%
CYP2C8 inhibition	-	0.5624	56.24%
CYP inhibitory promiscuity	-	0.8194	81.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.7385	73.85%
Eye corrosion	-	0.9821	98.21%
Eye irritation	+	0.6042	60.42%
Skin irritation	-	0.7547	75.47%
Skin corrosion	-	0.9619	96.19%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6259	62.59%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5341	53.41%
skin sensitisation	-	0.7306	73.06%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7051	70.51%
Acute Oral Toxicity (c)	III	0.7573	75.73%
Estrogen receptor binding	-	0.4857	48.57%
Androgen receptor binding	-	0.7367	73.67%
Thyroid receptor binding	-	0.6103	61.03%
Glucocorticoid receptor binding	-	0.6119	61.19%
Aromatase binding	-	0.7817	78.17%
PPAR gamma	-	0.5115	51.15%
Honey bee toxicity	-	0.9178	91.78%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8504	85.04%
Fish aquatic toxicity	-	0.5480	54.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.18%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.62%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.43%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.29%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.19%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.95%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.68%	86.92%
CHEMBL1255126	O15151	Protein Mdm4	81.47%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.24%	94.45%
CHEMBL4208	P20618	Proteasome component C5	80.00%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132529226
• LOTUS: LTS0106917
• wikiData: Q103816662