1-(2-Hydroxy-4,6-dimethoxy-3-methylphenyl)-3-methylbutan-1-one

Details

• Internal ID: 42952f61-bee2-47d4-99d1-27d2ff4d1b4b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-3-methylbutan-1-one
• SMILES (Canonical): CC1=C(C(=C(C=C1OC)OC)C(=O)CC(C)C)O
• SMILES (Isomeric): CC1=C(C(=C(C=C1OC)OC)C(=O)CC(C)C)O
• InChI: InChI=1S/C14H20O4/c1-8(2)6-10(15)13-12(18-5)7-11(17-4)9(3)14(13)16/h7-8,16H,6H2,1-5H3
• InChI Key: ZURAUFDZHSQTPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	+	0.8411	84.11%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9199	91.99%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.7495	74.95%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8336	83.36%
P-glycoprotein inhibitior	-	0.8384	83.84%
P-glycoprotein substrate	-	0.7771	77.71%
CYP3A4 substrate	-	0.5887	58.87%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7876	78.76%
CYP3A4 inhibition	-	0.7251	72.51%
CYP2C9 inhibition	-	0.8688	86.88%
CYP2C19 inhibition	+	0.7221	72.21%
CYP2D6 inhibition	-	0.6325	63.25%
CYP1A2 inhibition	+	0.7020	70.20%
CYP2C8 inhibition	-	0.8376	83.76%
CYP inhibitory promiscuity	-	0.7087	70.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6678	66.78%
Carcinogenicity (trinary)	Non-required	0.6791	67.91%
Eye corrosion	-	0.8239	82.39%
Eye irritation	+	0.8756	87.56%
Skin irritation	-	0.7912	79.12%
Skin corrosion	-	0.9558	95.58%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6495	64.95%
Micronuclear	-	0.7926	79.26%
Hepatotoxicity	+	0.6534	65.34%
skin sensitisation	-	0.7185	71.85%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7970	79.70%
Acute Oral Toxicity (c)	III	0.5255	52.55%
Estrogen receptor binding	-	0.5827	58.27%
Androgen receptor binding	-	0.5756	57.56%
Thyroid receptor binding	+	0.5447	54.47%
Glucocorticoid receptor binding	-	0.5595	55.95%
Aromatase binding	-	0.5749	57.49%
PPAR gamma	-	0.5851	58.51%
Honey bee toxicity	-	0.9379	93.79%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6955	69.55%
Fish aquatic toxicity	+	0.9223	92.23%

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	95.07%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.61%	97.21%
CHEMBL2581	P07339	Cathepsin D	91.11%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	90.66%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.58%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.34%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.15%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.39%	99.15%
CHEMBL2535	P11166	Glucose transporter	82.51%	98.75%
CHEMBL4208	P20618	Proteasome component C5	82.14%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.53%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.30%	94.00%

Plants that contains it

• Mallotus pallidus

Cross-Links

• PubChem: 85869725
• LOTUS: LTS0188832
• wikiData: Q105384074