3,7-Dimethylocta-2,6-dienyl acetate

Details

• Internal ID: 0f28c7c5-79e0-43c5-84d3-2040c2f4bb0a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 3,7-dimethylocta-2,6-dienyl acetate
• SMILES (Canonical): CC(=CCCC(=CCOC(=O)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCOC(=O)C)C)C
• InChI: InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3
• InChI Key: HIGQPQRQIQDZMP-UHFFFAOYSA-N
• Popularity: 111 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 16409-44-2
• MFCD00063205
• 68311-13-7
• EINECS 240-458-0
• 3,7-Dimethyl-2,6-octadienyl acetate
• Trans-3,7-dimethyl-2,6-octadien-1-yl ethanoate
• DTXSID8048153
• SY048900
• (E)-3,7-dimethylocta-2,6-dienyl acetate
• FT-0621745
• FT-0686708
• D91714
• Q27160459

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.9255	92.55%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6095	60.95%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9396	93.96%
OATP1B3 inhibitior	+	0.8637	86.37%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7542	75.42%
P-glycoprotein inhibitior	-	0.9723	97.23%
P-glycoprotein substrate	-	0.9807	98.07%
CYP3A4 substrate	-	0.5875	58.75%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.9647	96.47%
CYP2C9 inhibition	-	0.8935	89.35%
CYP2C19 inhibition	-	0.8874	88.74%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.7663	76.63%
CYP2C8 inhibition	-	0.9675	96.75%
CYP inhibitory promiscuity	-	0.7180	71.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	+	0.7105	71.05%
Eye irritation	+	0.9630	96.30%
Skin irritation	+	0.8399	83.99%
Skin corrosion	-	0.9912	99.12%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6653	66.53%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.5505	55.05%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.7371	73.71%
Acute Oral Toxicity (c)	III	0.5909	59.09%
Estrogen receptor binding	-	0.9023	90.23%
Androgen receptor binding	-	0.8330	83.30%
Thyroid receptor binding	-	0.8940	89.40%
Glucocorticoid receptor binding	-	0.7184	71.84%
Aromatase binding	-	0.8377	83.77%
PPAR gamma	-	0.7748	77.48%
Honey bee toxicity	-	0.8988	89.88%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6555	65.55%
Fish aquatic toxicity	+	0.9912	99.12%

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	92.80%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.01%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.05%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	84.13%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.30%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.41%	91.19%
CHEMBL2581	P07339	Cathepsin D	80.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.11%	91.11%

Plants that contains it

• Abies sibirica subsp. semenovii
• Acorus calamus
• Artemisia scoparia
• Citrus × aurantium
• Coriandrum sativum
• Eupatorium fortunei
• Juniperus communis
• Machilus japonica
• Piper aduncum
• Rhododendron groenlandicum
• Thapsia villosa
• Thymus camphoratus
• Thymus vulgaris

Cross-Links

• PubChem: 7780
• LOTUS: LTS0184686
• wikiData: Q27160459