1-Acetoxyoctadiene

Details

• Internal ID: c667898d-8eda-4419-b68a-2be5f1494f31
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E)-octa-2,7-dienyl] acetate
• SMILES (Canonical): CC(=O)OCC=CCCCC=C
• SMILES (Isomeric): CC(=O)OC/C=C/CCCC=C
• InChI: InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3,7-8H,1,4-6,9H2,2H3/b8-7+
• InChI Key: RDOHPVPONNHSPH-BQYQJAHWSA-N
• Popularity: 15 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: 2.50
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 2,7-Octadienyl acetate
• 2E,7-Octadienyl acetate
• 2,7-OCTADIEN-1-OL, ACETATE
• Acetic acid, 1-octa-2,7-dienyl ester
• 2,7-Octadien-1-ol, acetate, (E)-
• 3491-27-8
• [(2E)-octa-2,7-dienyl] acetate
• (e)-2,7-octadienyl acetate
• SCHEMBL991224
• (2E)-2,7-Octadienyl acetate
• RDOHPVPONNHSPH-BQYQJAHWSA-
• Acetic acid 2,7-octadienyl ester
• RDOHPVPONNHSPH-BQYQJAHWSA-N
• (E)-2,7-Octadien-1-ol acetate
• (E)-2,7-Octadien-1-yl acetate
• LMFA07010187
• LS-97795
• 30460-73-2
• InChI=1/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3,7-8H,1,4-6,9H2,2H3/b8-7+

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8525	85.25%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5102	51.02%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8844	88.44%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8015	80.15%
P-glycoprotein inhibitior	-	0.9857	98.57%
P-glycoprotein substrate	-	0.9608	96.08%
CYP3A4 substrate	-	0.5354	53.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9503	95.03%
CYP2C9 inhibition	-	0.8879	88.79%
CYP2C19 inhibition	-	0.8768	87.68%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	-	0.5787	57.87%
CYP2C8 inhibition	-	0.9104	91.04%
CYP inhibitory promiscuity	-	0.8228	82.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6601	66.01%
Eye corrosion	+	0.9890	98.90%
Eye irritation	+	0.8279	82.79%
Skin irritation	+	0.8588	85.88%
Skin corrosion	-	0.9843	98.43%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5331	53.31%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.8337	83.37%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.7655	76.55%
Acute Oral Toxicity (c)	III	0.5414	54.14%
Estrogen receptor binding	-	0.9480	94.80%
Androgen receptor binding	-	0.9121	91.21%
Thyroid receptor binding	-	0.7532	75.32%
Glucocorticoid receptor binding	-	0.4887	48.87%
Aromatase binding	-	0.8305	83.05%
PPAR gamma	-	0.7517	75.17%
Honey bee toxicity	-	0.8975	89.75%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9783	97.83%

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	92.55%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.45%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.44%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.23%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.69%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.70%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.52%	94.45%

Plants that contains it

• Kaempferia galanga

Cross-Links

• PubChem: 5363376
• NPASS: NPC111497