1-[2-Hydroxy-6-methoxy-4-(3-methylbut-2-enoxy)phenyl]butan-1-one

Details

• Internal ID: e3b54db9-4bf1-48d1-af9a-83f7fedd094f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[2-hydroxy-6-methoxy-4-(3-methylbut-2-enoxy)phenyl]butan-1-one
• InChI: InChI=1S/C16H22O4/c1-5-6-13(17)16-14(18)9-12(10-15(16)19-4)20-8-7-11(2)3/h7,9-10,18H,5-6,8H2,1-4H3
• InChI Key: HZJFLPSTXGCDLK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.73
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.9509	95.09%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9035	90.35%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9216	92.16%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6277	62.77%
P-glycoprotein inhibitior	-	0.6413	64.13%
P-glycoprotein substrate	-	0.7780	77.80%
CYP3A4 substrate	-	0.5195	51.95%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.7946	79.46%
CYP3A4 inhibition	-	0.6167	61.67%
CYP2C9 inhibition	-	0.6000	60.00%
CYP2C19 inhibition	+	0.7352	73.52%
CYP2D6 inhibition	-	0.7887	78.87%
CYP1A2 inhibition	+	0.8577	85.77%
CYP2C8 inhibition	+	0.5891	58.91%
CYP inhibitory promiscuity	+	0.5746	57.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7443	74.43%
Carcinogenicity (trinary)	Non-required	0.6836	68.36%
Eye corrosion	-	0.9831	98.31%
Eye irritation	+	0.6763	67.63%
Skin irritation	-	0.7897	78.97%
Skin corrosion	-	0.9670	96.70%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3703	37.03%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5199	51.99%
skin sensitisation	-	0.5810	58.10%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.4810	48.10%
Acute Oral Toxicity (c)	III	0.6452	64.52%
Estrogen receptor binding	+	0.8372	83.72%
Androgen receptor binding	-	0.6169	61.69%
Thyroid receptor binding	+	0.6274	62.74%
Glucocorticoid receptor binding	+	0.6339	63.39%
Aromatase binding	+	0.7132	71.32%
PPAR gamma	+	0.7137	71.37%
Honey bee toxicity	-	0.9090	90.90%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9825	98.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.42%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.79%	94.45%
CHEMBL4208	P20618	Proteasome component C5	89.70%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.44%	92.94%
CHEMBL2535	P11166	Glucose transporter	89.37%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.60%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.01%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.66%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.02%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.29%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.68%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46910680
• LOTUS: LTS0151540
• wikiData: Q77386200