2,6-Nonadienoic acid methyl ester

Details

• Internal ID: 4764c1a0-1ba3-4aec-beca-665e101448e1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl nona-2,6-dienoate
• SMILES (Canonical): CCC=CCCC=CC(=O)OC
• SMILES (Isomeric): CCC=CCCC=CC(=O)OC
• InChI: InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h4-5,8-9H,3,6-7H2,1-2H3
• InChI Key: BJFFLSLBNIGPIV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.9401	94.01%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.5483	54.83%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.9122	91.22%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8435	84.35%
P-glycoprotein inhibitior	-	0.9835	98.35%
P-glycoprotein substrate	-	0.9553	95.53%
CYP3A4 substrate	-	0.6152	61.52%
CYP2C9 substrate	+	0.6104	61.04%
CYP2D6 substrate	-	0.9019	90.19%
CYP3A4 inhibition	-	0.9843	98.43%
CYP2C9 inhibition	-	0.9204	92.04%
CYP2C19 inhibition	-	0.9507	95.07%
CYP2D6 inhibition	-	0.9512	95.12%
CYP1A2 inhibition	-	0.6644	66.44%
CYP2C8 inhibition	-	0.9436	94.36%
CYP inhibitory promiscuity	-	0.7557	75.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.6522	65.22%
Eye corrosion	+	0.9286	92.86%
Eye irritation	+	0.9761	97.61%
Skin irritation	+	0.5359	53.59%
Skin corrosion	-	0.9955	99.55%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4456	44.56%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7216	72.16%
skin sensitisation	+	0.9147	91.47%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.5929	59.29%
Acute Oral Toxicity (c)	III	0.8587	85.87%
Estrogen receptor binding	-	0.9526	95.26%
Androgen receptor binding	-	0.8947	89.47%
Thyroid receptor binding	-	0.7743	77.43%
Glucocorticoid receptor binding	-	0.5968	59.68%
Aromatase binding	-	0.8164	81.64%
PPAR gamma	-	0.8480	84.80%
Honey bee toxicity	-	0.9522	95.22%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9095	90.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.07%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.11%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.97%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.05%	96.95%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 85560924
• LOTUS: LTS0241898
• wikiData: Q104937047