Methyl 3-methoxy-4-(3-methylbut-2-enoxy)benzoate

Details

• Internal ID: e18acb1a-33aa-49ee-9065-182febc60e71
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives
• IUPAC Name: methyl 3-methoxy-4-(3-methylbut-2-enoxy)benzoate
• SMILES (Canonical): CC(=CCOC1=C(C=C(C=C1)C(=O)OC)OC)C
• SMILES (Isomeric): CC(=CCOC1=C(C=C(C=C1)C(=O)OC)OC)C
• InChI: InChI=1S/C14H18O4/c1-10(2)7-8-18-12-6-5-11(14(15)17-4)9-13(12)16-3/h5-7,9H,8H2,1-4H3
• InChI Key: KEUKLFKJOAOBAS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.83
• 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	+	0.9965	99.65%
Caco-2	+	0.9550	95.50%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8674	86.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9452	94.52%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5512	55.12%
P-glycoprotein inhibitior	-	0.8830	88.30%
P-glycoprotein substrate	-	0.8146	81.46%
CYP3A4 substrate	-	0.5546	55.46%
CYP2C9 substrate	-	0.6453	64.53%
CYP2D6 substrate	-	0.8172	81.72%
CYP3A4 inhibition	-	0.7215	72.15%
CYP2C9 inhibition	-	0.6401	64.01%
CYP2C19 inhibition	+	0.6566	65.66%
CYP2D6 inhibition	-	0.8339	83.39%
CYP1A2 inhibition	+	0.7692	76.92%
CYP2C8 inhibition	+	0.7246	72.46%
CYP inhibitory promiscuity	+	0.6631	66.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6995	69.95%
Carcinogenicity (trinary)	Non-required	0.6890	68.90%
Eye corrosion	-	0.9668	96.68%
Eye irritation	+	0.9494	94.94%
Skin irritation	-	0.7730	77.30%
Skin corrosion	-	0.9850	98.50%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6831	68.31%
Micronuclear	-	0.7171	71.71%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.6850	68.50%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.5915	59.15%
Acute Oral Toxicity (c)	III	0.5788	57.88%
Estrogen receptor binding	+	0.6022	60.22%
Androgen receptor binding	-	0.7388	73.88%
Thyroid receptor binding	-	0.5913	59.13%
Glucocorticoid receptor binding	-	0.5873	58.73%
Aromatase binding	+	0.7218	72.18%
PPAR gamma	-	0.5884	58.84%
Honey bee toxicity	-	0.9614	96.14%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8166	81.66%
Fish aquatic toxicity	+	0.9929	99.29%

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	95.79%	99.17%
CHEMBL4208	P20618	Proteasome component C5	93.78%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL2535	P11166	Glucose transporter	91.38%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.63%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.48%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	87.59%	90.20%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.73%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.32%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.65%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.87%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.00%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.45%	94.33%

Plants that contains it

• Trichocolea tomentella

Cross-Links

• PubChem: 10682111
• LOTUS: LTS0020558
• wikiData: Q105140198