[(2E,9E)-pentadeca-2,9-dien-4,6-diynyl] acetate

Details

• Internal ID: 4398c189-ce8d-4e79-a2e2-9a7f9b966892
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E,9E)-pentadeca-2,9-dien-4,6-diynyl] acetate
• SMILES (Canonical): CCCCCC=CCC#CC#CC=CCOC(=O)C
• SMILES (Isomeric): CCCCC/C=C/CC#CC#C/C=C/COC(=O)C
• InChI: InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h7-8,14-15H,3-6,9,16H2,1-2H3/b8-7+,15-14+
• InChI Key: IGNIYJTXYTUVGD-BTOGOYLPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.6359	63.59%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4421	44.21%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.7929	79.29%
OATP1B3 inhibitior	+	0.9016	90.16%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5635	56.35%
P-glycoprotein inhibitior	-	0.8614	86.14%
P-glycoprotein substrate	-	0.8199	81.99%
CYP3A4 substrate	+	0.5411	54.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.9152	91.52%
CYP2C9 inhibition	-	0.8784	87.84%
CYP2C19 inhibition	-	0.8880	88.80%
CYP2D6 inhibition	-	0.9108	91.08%
CYP1A2 inhibition	+	0.6061	60.61%
CYP2C8 inhibition	-	0.6237	62.37%
CYP inhibitory promiscuity	-	0.6075	60.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6421	64.21%
Eye corrosion	+	0.9115	91.15%
Eye irritation	-	0.5771	57.71%
Skin irritation	+	0.7380	73.80%
Skin corrosion	-	0.9838	98.38%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4593	45.93%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.9150	91.50%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.7289	72.89%
Acute Oral Toxicity (c)	III	0.8861	88.61%
Estrogen receptor binding	-	0.6493	64.93%
Androgen receptor binding	-	0.7243	72.43%
Thyroid receptor binding	-	0.5540	55.40%
Glucocorticoid receptor binding	-	0.6429	64.29%
Aromatase binding	-	0.4833	48.33%
PPAR gamma	+	0.7136	71.36%
Honey bee toxicity	-	0.9325	93.25%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.7413	74.13%
Fish aquatic toxicity	+	0.9930	99.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	98.72%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.55%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.47%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.45%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.29%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.32%	96.95%
CHEMBL1951	P21397	Monoamine oxidase A	87.09%	91.49%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.58%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	85.44%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.71%	92.86%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.48%	96.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.86%	91.81%
CHEMBL1781	P11387	DNA topoisomerase I	81.82%	97.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.87%	86.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.29%	97.47%

Plants that contains it

• Bupleurum falcatum
• Centella asiatica

Cross-Links

• PubChem: 14841159
• LOTUS: LTS0059674
• wikiData: Q105112725