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

Details

• Internal ID: cdddfdd0-bfc0-4fac-bf28-502c0fa4777b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [2-methyl-6-(4-methylphenyl)hept-2-enyl] 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OCC(=CCCC(C)C1=CC=C(C=C1)C)C
• SMILES (Isomeric): CCC(C)C(=O)OCC(=CCCC(C)C1=CC=C(C=C1)C)C
• InChI: InChI=1S/C20H30O2/c1-6-17(4)20(21)22-14-16(3)8-7-9-18(5)19-12-10-15(2)11-13-19/h8,10-13,17-18H,6-7,9,14H2,1-5H3
• InChI Key: PHUOOIAJUSOCEO-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: 6.10
• 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	+	0.8345	83.45%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5150	51.50%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8691	86.91%
OATP1B3 inhibitior	+	0.8953	89.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9240	92.40%
P-glycoprotein inhibitior	-	0.5942	59.42%
P-glycoprotein substrate	-	0.8436	84.36%
CYP3A4 substrate	-	0.5647	56.47%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.8223	82.23%
CYP2C9 inhibition	-	0.8321	83.21%
CYP2C19 inhibition	-	0.6610	66.10%
CYP2D6 inhibition	-	0.8494	84.94%
CYP1A2 inhibition	-	0.5227	52.27%
CYP2C8 inhibition	-	0.9221	92.21%
CYP inhibitory promiscuity	+	0.6843	68.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5312	53.12%
Eye corrosion	-	0.9168	91.68%
Eye irritation	-	0.8634	86.34%
Skin irritation	-	0.5930	59.30%
Skin corrosion	-	0.9964	99.64%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8712	87.12%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5526	55.26%
skin sensitisation	-	0.5440	54.40%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5048	50.48%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.5766	57.66%
Acute Oral Toxicity (c)	III	0.8386	83.86%
Estrogen receptor binding	-	0.5523	55.23%
Androgen receptor binding	+	0.5578	55.78%
Thyroid receptor binding	+	0.5425	54.25%
Glucocorticoid receptor binding	-	0.5702	57.02%
Aromatase binding	-	0.6549	65.49%
PPAR gamma	+	0.5413	54.13%
Honey bee toxicity	-	0.8821	88.21%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
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
CHEMBL2581	P07339	Cathepsin D	97.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.33%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.26%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.02%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.37%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.09%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.11%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.40%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.10%	93.65%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.39%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.36%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.12%	91.11%

Plants that contains it

• Pulicaria gnaphalodes

Cross-Links

• PubChem: 162964298
• LOTUS: LTS0150083
• wikiData: Q105209233