12,13-Diacetyloxytridec-2-en-4,6,8,10-tetraynyl acetate

Details

• Internal ID: b7e50056-451a-4665-9ef0-2844d567cd88
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 12,13-diacetyloxytridec-2-en-4,6,8,10-tetraynyl acetate
• SMILES (Canonical): CC(=O)OCC=CC#CC#CC#CC#CC(COC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OCC=CC#CC#CC#CC#CC(COC(=O)C)OC(=O)C
• InChI: InChI=1S/C19H16O6/c1-16(20)23-14-12-10-8-6-4-5-7-9-11-13-19(25-18(3)22)15-24-17(2)21/h10,12,19H,14-15H2,1-3H3
• InChI Key: OLXJPSQTGFDEJN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₆
• Molecular Weight: 340.30 g/mol
• Exact Mass: 340.09468823 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 6
• 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	+	0.9463	94.63%
Caco-2	-	0.6556	65.56%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8084	80.84%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6840	68.40%
P-glycoprotein inhibitior	-	0.5607	56.07%
P-glycoprotein substrate	-	0.8052	80.52%
CYP3A4 substrate	+	0.5171	51.71%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.7122	71.22%
CYP2C9 inhibition	-	0.8810	88.10%
CYP2C19 inhibition	-	0.8924	89.24%
CYP2D6 inhibition	-	0.9389	93.89%
CYP1A2 inhibition	-	0.8689	86.89%
CYP2C8 inhibition	-	0.9240	92.40%
CYP inhibitory promiscuity	-	0.7718	77.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5740	57.40%
Carcinogenicity (trinary)	Non-required	0.6916	69.16%
Eye corrosion	+	0.5726	57.26%
Eye irritation	-	0.8819	88.19%
Skin irritation	-	0.6138	61.38%
Skin corrosion	-	0.9248	92.48%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6417	64.17%
Micronuclear	-	0.8226	82.26%
Hepatotoxicity	+	0.5086	50.86%
skin sensitisation	+	0.7108	71.08%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.8160	81.60%
Acute Oral Toxicity (c)	III	0.6915	69.15%
Estrogen receptor binding	+	0.6246	62.46%
Androgen receptor binding	-	0.5773	57.73%
Thyroid receptor binding	+	0.6167	61.67%
Glucocorticoid receptor binding	+	0.6073	60.73%
Aromatase binding	+	0.5578	55.78%
PPAR gamma	+	0.6794	67.94%
Honey bee toxicity	-	0.7579	75.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	0.8108	81.08%

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	96.13%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.16%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.10%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.56%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.77%	96.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.63%	97.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162907403
• LOTUS: LTS0103542
• wikiData: Q105194189