3-Oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate

Details

• Internal ID: 67cc5205-13c9-4eb8-9335-a296e5e81135
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 3-oxoheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
• SMILES (Canonical): CC(=O)OC(C=CCCCCCC=C)C#CC#CC(=O)C=C
• SMILES (Isomeric): CC(=O)OC(C=CCCCCCC=C)C#CC#CC(=O)C=C
• InChI: InChI=1S/C19H22O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h4-5,11,15,19H,1-2,6-10H2,3H3
• InChI Key: OPNUFVCHEBRKQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₃
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.15689456 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	-	0.6062	60.62%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7457	74.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5459	54.59%
P-glycoprotein inhibitior	-	0.7929	79.29%
P-glycoprotein substrate	-	0.6985	69.85%
CYP3A4 substrate	+	0.5691	56.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8759	87.59%
CYP3A4 inhibition	-	0.8273	82.73%
CYP2C9 inhibition	-	0.7633	76.33%
CYP2C19 inhibition	-	0.7968	79.68%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.7216	72.16%
CYP2C8 inhibition	-	0.6967	69.67%
CYP inhibitory promiscuity	-	0.7777	77.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5485	54.85%
Carcinogenicity (trinary)	Non-required	0.6460	64.60%
Eye corrosion	+	0.9357	93.57%
Eye irritation	-	0.9316	93.16%
Skin irritation	+	0.6151	61.51%
Skin corrosion	-	0.7248	72.48%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3818	38.18%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5718	57.18%
skin sensitisation	+	0.8124	81.24%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.7636	76.36%
Acute Oral Toxicity (c)	III	0.6720	67.20%
Estrogen receptor binding	+	0.5638	56.38%
Androgen receptor binding	-	0.4881	48.81%
Thyroid receptor binding	+	0.5542	55.42%
Glucocorticoid receptor binding	+	0.7695	76.95%
Aromatase binding	-	0.6053	60.53%
PPAR gamma	+	0.5998	59.98%
Honey bee toxicity	-	0.6526	65.26%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5437	54.37%
Fish aquatic toxicity	+	0.9779	97.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.61%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.93%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.32%	97.21%
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.39%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.77%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.56%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.42%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.76%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	83.32%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.90%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	81.11%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.00%	97.29%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.78%	92.95%

Plants that contains it

• Nidorella agria

Cross-Links

• PubChem: 162915818
• LOTUS: LTS0099539
• wikiData: Q105196458