Hofmeisterin

Details

• Internal ID: b5ca1b40-de3e-4b49-9428-a3d34a8b2ed4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [2-(2-hydroxy-4-methylphenyl)-2-oxoethyl] acetate
• InChI: InChI=1S/C11H12O4/c1-7-3-4-9(10(13)5-7)11(14)6-15-8(2)12/h3-5,13H,6H2,1-2H3
• InChI Key: LHLJANTYAXQUPZ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL446527
• 2-(acetyloxy)-1-(2-hydroxy-4-methylphenyl)ethanone
• Z211300530

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9629	96.29%
Caco-2	+	0.7627	76.27%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.9264	92.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9551	95.51%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5802	58.02%
P-glycoprotein inhibitior	-	0.9602	96.02%
P-glycoprotein substrate	-	0.9539	95.39%
CYP3A4 substrate	-	0.6579	65.79%
CYP2C9 substrate	-	0.5966	59.66%
CYP2D6 substrate	-	0.8813	88.13%
CYP3A4 inhibition	-	0.8951	89.51%
CYP2C9 inhibition	-	0.7114	71.14%
CYP2C19 inhibition	-	0.7583	75.83%
CYP2D6 inhibition	-	0.8449	84.49%
CYP1A2 inhibition	-	0.6482	64.82%
CYP2C8 inhibition	-	0.8517	85.17%
CYP inhibitory promiscuity	-	0.8835	88.35%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.7554	75.54%
Carcinogenicity (trinary)	Non-required	0.7469	74.69%
Eye corrosion	-	0.9601	96.01%
Eye irritation	+	0.8039	80.39%
Skin irritation	-	0.6469	64.69%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8013	80.13%
Micronuclear	-	0.6852	68.52%
Hepatotoxicity	+	0.6095	60.95%
skin sensitisation	-	0.6780	67.80%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6191	61.91%
Acute Oral Toxicity (c)	III	0.5897	58.97%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.7160	71.60%
Thyroid receptor binding	-	0.8516	85.16%
Glucocorticoid receptor binding	-	0.8128	81.28%
Aromatase binding	-	0.5813	58.13%
PPAR gamma	-	0.7298	72.98%
Honey bee toxicity	-	0.9629	96.29%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7450	74.50%
Fish aquatic toxicity	+	0.9616	96.16%

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	94.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.54%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.78%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.13%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.14%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.02%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.58%	90.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.50%	81.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.17%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.86%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.28%	97.21%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.48%	94.62%

Plants that contains it

• Hofmeisteria schaffneri

Cross-Links

• PubChem: 11148458
• LOTUS: LTS0273313
• wikiData: Q104074136