Dec-2-en-4,6-diynyl acetate

Details

• Internal ID: 03dac94f-85ca-4cec-b3d6-43d504ae09ca
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: dec-2-en-4,6-diynyl acetate
• SMILES (Canonical): CCCC#CC#CC=CCOC(=O)C
• SMILES (Isomeric): CCCC#CC#CC=CCOC(=O)C
• InChI: InChI=1S/C12H14O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h9-10H,3-4,11H2,1-2H3
• InChI Key: MBPOFHHSNKUQAY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.6541	65.41%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4891	48.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8926	89.26%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7343	73.43%
P-glycoprotein inhibitior	-	0.9692	96.92%
P-glycoprotein substrate	-	0.9013	90.13%
CYP3A4 substrate	-	0.5188	51.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.9252	92.52%
CYP2C9 inhibition	-	0.8878	88.78%
CYP2C19 inhibition	-	0.8476	84.76%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	+	0.5880	58.80%
CYP2C8 inhibition	-	0.9043	90.43%
CYP inhibitory promiscuity	-	0.6836	68.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.6002	60.02%
Eye corrosion	+	0.9484	94.84%
Eye irritation	+	0.7323	73.23%
Skin irritation	+	0.8948	89.48%
Skin corrosion	-	0.6379	63.79%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5185	51.85%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5252	52.52%
skin sensitisation	+	0.9320	93.20%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.7434	74.34%
Acute Oral Toxicity (c)	III	0.7843	78.43%
Estrogen receptor binding	-	0.8047	80.47%
Androgen receptor binding	-	0.7521	75.21%
Thyroid receptor binding	-	0.5557	55.57%
Glucocorticoid receptor binding	-	0.7448	74.48%
Aromatase binding	-	0.6765	67.65%
PPAR gamma	-	0.7432	74.32%
Honey bee toxicity	-	0.8702	87.02%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9464	94.64%

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	95.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.94%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.02%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.41%	96.00%
CHEMBL2581	P07339	Cathepsin D	82.47%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	81.24%	90.17%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.25%	97.47%

Plants that contains it

• Plagiocheilus bogotensis

Cross-Links

• PubChem: 78385189
• LOTUS: LTS0024110
• wikiData: Q105160893