[2-Methyl-6-(4-methylphenyl)hept-2-enyl] 3-methylbutanoate

Details

• Internal ID: 30758b14-0c2f-4b80-92f1-13d576550056
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-methyl-6-(4-methylphenyl)hept-2-enyl] 3-methylbutanoate
• InChI: InChI=1S/C20H30O2/c1-15(2)13-20(21)22-14-17(4)7-6-8-18(5)19-11-9-16(3)10-12-19/h7,9-12,15,18H,6,8,13-14H2,1-5H3
• InChI Key: UYXJLXQRHUUPOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.41
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.8223	82.23%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6358	63.58%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.8336	83.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8965	89.65%
P-glycoprotein inhibitior	-	0.6450	64.50%
P-glycoprotein substrate	-	0.8192	81.92%
CYP3A4 substrate	-	0.5432	54.32%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.8606	86.06%
CYP2C9 inhibition	-	0.8739	87.39%
CYP2C19 inhibition	-	0.7507	75.07%
CYP2D6 inhibition	-	0.9070	90.70%
CYP1A2 inhibition	-	0.6364	63.64%
CYP2C8 inhibition	-	0.9325	93.25%
CYP inhibitory promiscuity	-	0.5704	57.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7328	73.28%
Carcinogenicity (trinary)	Non-required	0.5204	52.04%
Eye corrosion	-	0.8826	88.26%
Eye irritation	-	0.8324	83.24%
Skin irritation	-	0.5641	56.41%
Skin corrosion	-	0.9956	99.56%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8611	86.11%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.6205	62.05%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6092	60.92%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5628	56.28%
Acute Oral Toxicity (c)	III	0.8525	85.25%
Estrogen receptor binding	-	0.5110	51.10%
Androgen receptor binding	-	0.6084	60.84%
Thyroid receptor binding	-	0.4936	49.36%
Glucocorticoid receptor binding	-	0.6999	69.99%
Aromatase binding	-	0.7097	70.97%
PPAR gamma	-	0.6567	65.67%
Honey bee toxicity	-	0.8916	89.16%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9974	99.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.09%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.77%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.91%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.25%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.43%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	86.94%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.83%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.54%	90.71%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.39%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.91%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.37%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.85%	86.33%

Plants that contains it

• Pulicaria gnaphalodes

Cross-Links

• PubChem: 162910066
• LOTUS: LTS0145442
• wikiData: Q105282022