(2,6-Dimethoxy-4-prop-1-enylphenyl) 2-methylpropanoate

Details

• Internal ID: d877912f-4b02-4bf5-aa77-c7f092f21070
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (2,6-dimethoxy-4-prop-1-enylphenyl) 2-methylpropanoate
• InChI: InChI=1S/C15H20O4/c1-6-7-11-8-12(17-4)14(13(9-11)18-5)19-15(16)10(2)3/h6-10H,1-5H3
• InChI Key: WZQZQZAOAYMHMJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.8568	85.68%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8342	83.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9237	92.37%
OATP1B3 inhibitior	+	0.9775	97.75%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6756	67.56%
P-glycoprotein inhibitior	-	0.7883	78.83%
P-glycoprotein substrate	-	0.9328	93.28%
CYP3A4 substrate	-	0.6203	62.03%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8564	85.64%
CYP3A4 inhibition	-	0.7440	74.40%
CYP2C9 inhibition	-	0.9332	93.32%
CYP2C19 inhibition	-	0.6306	63.06%
CYP2D6 inhibition	-	0.9578	95.78%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8393	83.93%
CYP inhibitory promiscuity	-	0.5740	57.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7014	70.14%
Carcinogenicity (trinary)	Non-required	0.5846	58.46%
Eye corrosion	-	0.7367	73.67%
Eye irritation	+	0.5994	59.94%
Skin irritation	-	0.7667	76.67%
Skin corrosion	-	0.9841	98.41%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4286	42.86%
Micronuclear	-	0.5452	54.52%
Hepatotoxicity	+	0.5430	54.30%
skin sensitisation	-	0.8794	87.94%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.7145	71.45%
Acute Oral Toxicity (c)	III	0.5467	54.67%
Estrogen receptor binding	+	0.8092	80.92%
Androgen receptor binding	-	0.6322	63.22%
Thyroid receptor binding	-	0.4928	49.28%
Glucocorticoid receptor binding	-	0.5497	54.97%
Aromatase binding	+	0.5734	57.34%
PPAR gamma	-	0.6442	64.42%
Honey bee toxicity	-	0.7078	70.78%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9828	98.28%

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	95.57%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.12%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.26%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.65%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.24%	94.45%
CHEMBL2535	P11166	Glucose transporter	86.34%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.77%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.55%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.49%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.74%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.38%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.32%	94.73%

Plants that contains it

• Calea urticifolia

Cross-Links

• PubChem: 162997388
• LOTUS: LTS0186886
• wikiData: Q105323406