Methyl 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxybenzoate

Details

• Internal ID: 63594016-5226-4f82-a4b8-b19b9e37a94d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: methyl 3-(3,7-dimethylocta-2,6-dienyl)-4-methoxybenzoate
• InChI: InChI=1S/C19H26O3/c1-14(2)7-6-8-15(3)9-10-16-13-17(19(20)22-5)11-12-18(16)21-4/h7,9,11-13H,6,8,10H2,1-5H3
• InChI Key: KTZGUJOOGORFGG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.72
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9531	95.31%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8947	89.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9162	91.62%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7981	79.81%
P-glycoprotein inhibitior	-	0.5067	50.67%
P-glycoprotein substrate	-	0.7788	77.88%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6216	62.16%
CYP2D6 substrate	-	0.7865	78.65%
CYP3A4 inhibition	-	0.7304	73.04%
CYP2C9 inhibition	-	0.6417	64.17%
CYP2C19 inhibition	+	0.7201	72.01%
CYP2D6 inhibition	-	0.8907	89.07%
CYP1A2 inhibition	+	0.6538	65.38%
CYP2C8 inhibition	+	0.6378	63.78%
CYP inhibitory promiscuity	+	0.5665	56.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7225	72.25%
Carcinogenicity (trinary)	Non-required	0.6343	63.43%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.7402	74.02%
Skin irritation	-	0.7670	76.70%
Skin corrosion	-	0.9869	98.69%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9123	91.23%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.6707	67.07%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5730	57.30%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.6086	60.86%
Acute Oral Toxicity (c)	III	0.6133	61.33%
Estrogen receptor binding	+	0.5832	58.32%
Androgen receptor binding	-	0.6482	64.82%
Thyroid receptor binding	-	0.4876	48.76%
Glucocorticoid receptor binding	-	0.5215	52.15%
Aromatase binding	+	0.5678	56.78%
PPAR gamma	+	0.6058	60.58%
Honey bee toxicity	-	0.9284	92.84%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
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	94.80%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.61%	92.08%
CHEMBL1255126	O15151	Protein Mdm4	93.38%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.31%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.29%	96.00%
CHEMBL4208	P20618	Proteasome component C5	91.80%	90.00%
CHEMBL2535	P11166	Glucose transporter	89.11%	98.75%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.11%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.80%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.49%	91.07%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.34%	97.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.64%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	81.27%	91.19%

Plants that contains it

• Piper aduncum

Cross-Links

• PubChem: 54013460
• LOTUS: LTS0246436
• wikiData: Q105256761