[(2E)-2,7-dimethylocta-2,6-dienyl] 3-methylbutanoate

Details

• Internal ID: e94fb8f9-2454-4d82-b5ed-d1248e1ef409
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E)-2,7-dimethylocta-2,6-dienyl] 3-methylbutanoate
• InChI: InChI=1S/C15H26O2/c1-12(2)8-6-7-9-14(5)11-17-15(16)10-13(3)4/h8-9,13H,6-7,10-11H2,1-5H3/b14-9+
• InChI Key: VKULUTKCTSMXPO-NTEUORMPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 2
• 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	+	0.9949	99.49%
Caco-2	+	0.9046	90.46%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6356	63.56%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9295	92.95%
OATP1B3 inhibitior	+	0.8727	87.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9380	93.80%
P-glycoprotein substrate	-	0.9342	93.42%
CYP3A4 substrate	-	0.5735	57.35%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.9476	94.76%
CYP2C9 inhibition	-	0.9170	91.70%
CYP2C19 inhibition	-	0.8966	89.66%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	-	0.7506	75.06%
CYP2C8 inhibition	-	0.9693	96.93%
CYP inhibitory promiscuity	-	0.7726	77.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5357	53.57%
Eye corrosion	+	0.7683	76.83%
Eye irritation	+	0.8428	84.28%
Skin irritation	+	0.7332	73.32%
Skin corrosion	-	0.9929	99.29%
Ames mutagenesis	-	0.9064	90.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.6856	68.56%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5100	51.00%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.7383	73.83%
Acute Oral Toxicity (c)	III	0.5637	56.37%
Estrogen receptor binding	-	0.8066	80.66%
Androgen receptor binding	-	0.8803	88.03%
Thyroid receptor binding	-	0.7638	76.38%
Glucocorticoid receptor binding	-	0.7805	78.05%
Aromatase binding	-	0.7012	70.12%
PPAR gamma	-	0.8036	80.36%
Honey bee toxicity	-	0.7537	75.37%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7655	76.55%
Fish aquatic toxicity	+	0.9804	98.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	94.27%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.22%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.27%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.08%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	83.24%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.55%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.51%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.30%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.70%	94.33%

Plants that contains it

• Artemisia siversiana

Cross-Links

• PubChem: 15673868
• LOTUS: LTS0234999
• wikiData: Q105288092