2E,4E-Octadienyl acetate

Details

• Internal ID: 2280617e-eda9-4989-a2dd-735862b38575
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E,4E)-octa-2,4-dienyl] acetate
• SMILES (Canonical): CCCC=CC=CCOC(=O)C
• SMILES (Isomeric): CCC/C=C/C=C/COC(=O)C
• InChI: InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h5-8H,3-4,9H2,1-2H3/b6-5+,8-7+
• InChI Key: YAXSGIATFVJGNN-BSWSSELBSA-N
• Popularity: 1 reference 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

• [(2E,4E)-octa-2,4-dienyl] acetate
• 2,4-Octadiene-1-ol acetate
• SCHEMBL1301525
• SCHEMBL1301526
• (e,e)-2,4-octadienyl acetate
• CHEBI:192125
• YAXSGIATFVJGNN-BSWSSELBSA-N
• LMFA07010191
• trans, trans-Octa-2,4-dienyl acetate
• (2E,4E)-2,4-Octadienyl acetate #
• Acetic acid [(2E,4E)-2,4-octadienyl] ester
• 30361-34-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7860	78.60%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4854	48.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5576	55.76%
P-glycoprotein inhibitior	-	0.9879	98.79%
P-glycoprotein substrate	-	0.9707	97.07%
CYP3A4 substrate	-	0.6232	62.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.9692	96.92%
CYP2C9 inhibition	-	0.9225	92.25%
CYP2C19 inhibition	-	0.8783	87.83%
CYP2D6 inhibition	-	0.9374	93.74%
CYP1A2 inhibition	+	0.5261	52.61%
CYP2C8 inhibition	-	0.9530	95.30%
CYP inhibitory promiscuity	-	0.7753	77.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.5937	59.37%
Eye corrosion	+	0.9724	97.24%
Eye irritation	+	0.9679	96.79%
Skin irritation	+	0.9245	92.45%
Skin corrosion	-	0.7863	78.63%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5149	51.49%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.9350	93.50%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.7542	75.42%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	-	0.9092	90.92%
Androgen receptor binding	-	0.8150	81.50%
Thyroid receptor binding	-	0.8759	87.59%
Glucocorticoid receptor binding	-	0.7643	76.43%
Aromatase binding	-	0.8706	87.06%
PPAR gamma	-	0.7027	70.27%
Honey bee toxicity	-	0.9464	94.64%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9234	92.34%

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	92.72%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.84%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.98%	96.95%

Plants that contains it

• Kaempferia galanga

Cross-Links

• PubChem: 5363495
• NPASS: NPC226080