1-[3-Hydroxy-2,6-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]ethanone

Details

• Internal ID: f9afe1e5-c51f-4802-b87d-1e14dd3166b5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[3-hydroxy-2,6-dimethoxy-4-(3-methylbut-2-enoxy)phenyl]ethanone
• InChI: InChI=1S/C15H20O5/c1-9(2)6-7-20-12-8-11(18-4)13(10(3)16)15(19-5)14(12)17/h6,8,17H,7H2,1-5H3
• InChI Key: HBQYZOFYBZWHKO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.8013	80.13%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8741	87.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8904	89.04%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6189	61.89%
P-glycoprotein inhibitior	-	0.8117	81.17%
P-glycoprotein substrate	-	0.8721	87.21%
CYP3A4 substrate	-	0.5293	52.93%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.7714	77.14%
CYP3A4 inhibition	-	0.7244	72.44%
CYP2C9 inhibition	-	0.5809	58.09%
CYP2C19 inhibition	+	0.7534	75.34%
CYP2D6 inhibition	-	0.7089	70.89%
CYP1A2 inhibition	+	0.7995	79.95%
CYP2C8 inhibition	-	0.5708	57.08%
CYP inhibitory promiscuity	+	0.5860	58.60%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8071	80.71%
Carcinogenicity (trinary)	Non-required	0.7579	75.79%
Eye corrosion	-	0.9676	96.76%
Eye irritation	+	0.7690	76.90%
Skin irritation	-	0.6848	68.48%
Skin corrosion	-	0.9640	96.40%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6904	69.04%
Micronuclear	-	0.7145	71.45%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6191	61.91%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8055	80.55%
Acute Oral Toxicity (c)	III	0.6341	63.41%
Estrogen receptor binding	+	0.7886	78.86%
Androgen receptor binding	-	0.6961	69.61%
Thyroid receptor binding	+	0.5347	53.47%
Glucocorticoid receptor binding	+	0.5859	58.59%
Aromatase binding	+	0.7370	73.70%
PPAR gamma	+	0.5369	53.69%
Honey bee toxicity	-	0.9245	92.45%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	+	0.9800	98.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.81%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.23%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.90%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.97%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.37%	85.14%
CHEMBL4208	P20618	Proteasome component C5	87.27%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.07%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.43%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.52%	95.50%
CHEMBL2535	P11166	Glucose transporter	83.75%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.66%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.33%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.07%	95.56%

Plants that contains it

• Leucanthemopsis pallida
• Leucanthemopsis pulverulenta

Cross-Links

• PubChem: 162884444
• LOTUS: LTS0026153
• wikiData: Q105025446