Methyl 4[(2e)-3,7-dimethyl-5-oxo-2,6-octadienyl]oxy-3-methoxybenzoate

Details

• Internal ID: b6a993f3-9639-4157-b507-d1844fffb757
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives
• IUPAC Name: methyl 4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienoxy]-3-methoxybenzoate
• InChI: InChI=1S/C19H24O5/c1-13(2)10-16(20)11-14(3)8-9-24-17-7-6-15(19(21)23-5)12-18(17)22-4/h6-8,10,12H,9,11H2,1-5H3/b14-8+
• InChI Key: UYJJBSCMLVMHNL-RIYZIHGNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.73
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.8958	89.58%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8834	88.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8471	84.71%
P-glycoprotein inhibitior	-	0.4705	47.05%
P-glycoprotein substrate	-	0.6279	62.79%
CYP3A4 substrate	+	0.5229	52.29%
CYP2C9 substrate	-	0.7629	76.29%
CYP2D6 substrate	-	0.8664	86.64%
CYP3A4 inhibition	+	0.6500	65.00%
CYP2C9 inhibition	-	0.6072	60.72%
CYP2C19 inhibition	+	0.6622	66.22%
CYP2D6 inhibition	-	0.8696	86.96%
CYP1A2 inhibition	+	0.6385	63.85%
CYP2C8 inhibition	+	0.7662	76.62%
CYP inhibitory promiscuity	-	0.6202	62.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7377	73.77%
Carcinogenicity (trinary)	Non-required	0.6060	60.60%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.6574	65.74%
Skin irritation	-	0.8795	87.95%
Skin corrosion	-	0.9867	98.67%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8568	85.68%
Micronuclear	-	0.7045	70.45%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	-	0.5438	54.38%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.6882	68.82%
Acute Oral Toxicity (c)	III	0.4670	46.70%
Estrogen receptor binding	+	0.8434	84.34%
Androgen receptor binding	-	0.5171	51.71%
Thyroid receptor binding	+	0.5176	51.76%
Glucocorticoid receptor binding	+	0.7037	70.37%
Aromatase binding	+	0.5632	56.32%
PPAR gamma	+	0.6863	68.63%
Honey bee toxicity	-	0.9360	93.60%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7466	74.66%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.90%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL4208	P20618	Proteasome component C5	94.11%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.23%	96.00%
CHEMBL2535	P11166	Glucose transporter	92.05%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	91.20%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.06%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.80%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	85.99%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.28%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.18%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.82%	91.07%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.73%	90.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.98%	94.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.96%	95.50%

Plants that contains it

• Trichocolea tomentella

Cross-Links

• PubChem: 10246179
• LOTUS: LTS0009464
• wikiData: Q105281521