[(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate

Details

• Internal ID: f6f407b1-8221-453b-9542-a0a93f48b814
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(8S,9E,15Z)-heptadeca-1,9,15-trien-11,13-diyn-8-yl] acetate
• SMILES (Canonical): CC=CC#CC#CC=CC(CCCCCC=C)OC(=O)C
• SMILES (Isomeric): C/C=C\C#CC#C/C=C/[C@H](CCCCCC=C)OC(=O)C
• InChI: InChI=1S/C19H24O2/c1-4-6-8-10-11-13-15-17-19(21-18(3)20)16-14-12-9-7-5-2/h4-6,15,17,19H,2,7,9,12,14,16H2,1,3H3/b6-4-,17-15+/t19-/m0/s1
• InChI Key: QJYJSVFFLGGXAF-WYJLNWIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₂
• Molecular Weight: 284.40 g/mol
• Exact Mass: 284.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Plasma membrane	0.4519	45.19%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9009	90.09%
OATP1B3 inhibitior	+	0.9203	92.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5529	55.29%
P-glycoprotein inhibitior	-	0.7713	77.13%
P-glycoprotein substrate	-	0.7687	76.87%
CYP3A4 substrate	+	0.5976	59.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.7906	79.06%
CYP2C9 inhibition	-	0.8812	88.12%
CYP2C19 inhibition	-	0.8770	87.70%
CYP2D6 inhibition	-	0.9495	94.95%
CYP1A2 inhibition	-	0.5985	59.85%
CYP2C8 inhibition	-	0.7557	75.57%
CYP inhibitory promiscuity	-	0.6978	69.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.6651	66.51%
Eye corrosion	+	0.9286	92.86%
Eye irritation	-	0.9443	94.43%
Skin irritation	-	0.5476	54.76%
Skin corrosion	-	0.9894	98.94%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7209	72.09%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5718	57.18%
skin sensitisation	+	0.9067	90.67%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.9701	97.01%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.7767	77.67%
Acute Oral Toxicity (c)	III	0.8484	84.84%
Estrogen receptor binding	+	0.7020	70.20%
Androgen receptor binding	-	0.7744	77.44%
Thyroid receptor binding	+	0.6268	62.68%
Glucocorticoid receptor binding	+	0.6819	68.19%
Aromatase binding	+	0.5812	58.12%
PPAR gamma	-	0.5318	53.18%
Honey bee toxicity	-	0.6894	68.94%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5624	56.24%
Fish aquatic toxicity	+	0.9139	91.39%

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	95.79%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.27%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.32%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.85%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.20%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.95%	93.56%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.23%	92.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.08%	96.95%
CHEMBL236	P41143	Delta opioid receptor	80.79%	99.35%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.50%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	80.43%	91.19%

Plants that contains it

• Inulanthera tridens

Cross-Links

• PubChem: 163048762
• LOTUS: LTS0206906
• wikiData: Q105222966