Heptadeca-7,9,15-trien-11,13-diynyl acetate

Details

• Internal ID: c055280e-a5bc-4201-a463-d1d60d5631fa
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: heptadeca-7,9,15-trien-11,13-diynyl acetate
• SMILES (Canonical): CC=CC#CC#CC=CC=CCCCCCCOC(=O)C
• SMILES (Isomeric): CC=CC#CC#CC=CC=CCCCCCCOC(=O)C
• InChI: InChI=1S/C19H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h3-4,9-12H,13-18H2,1-2H3
• InChI Key: NYEPURWTZKIWQB-UHFFFAOYSA-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: 5.30
• Atomic LogP (AlogP): 4.20
• 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	+	0.9948	99.48%
Caco-2	+	0.6159	61.59%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5916	59.16%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8699	86.99%
OATP1B3 inhibitior	+	0.9164	91.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7029	70.29%
P-glycoprotein inhibitior	-	0.7537	75.37%
P-glycoprotein substrate	-	0.8891	88.91%
CYP3A4 substrate	+	0.5494	54.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.8912	89.12%
CYP2C9 inhibition	-	0.9171	91.71%
CYP2C19 inhibition	-	0.9393	93.93%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	-	0.5255	52.55%
CYP2C8 inhibition	-	0.8076	80.76%
CYP inhibitory promiscuity	-	0.7443	74.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.7178	71.78%
Eye corrosion	+	0.9504	95.04%
Eye irritation	-	0.8315	83.15%
Skin irritation	+	0.6011	60.11%
Skin corrosion	-	0.9924	99.24%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6505	65.05%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.8034	80.34%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.9730	97.30%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.7958	79.58%
Acute Oral Toxicity (c)	III	0.8860	88.60%
Estrogen receptor binding	+	0.7443	74.43%
Androgen receptor binding	+	0.5978	59.78%
Thyroid receptor binding	+	0.6194	61.94%
Glucocorticoid receptor binding	-	0.5212	52.12%
Aromatase binding	-	0.5099	50.99%
PPAR gamma	+	0.5760	57.60%
Honey bee toxicity	-	0.8802	88.02%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9450	94.50%

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	95.02%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.89%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.09%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.67%	97.21%
CHEMBL2581	P07339	Cathepsin D	85.43%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.94%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.37%	96.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	84.26%	92.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.96%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.56%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.12%	91.11%

Plants that contains it

• Pleiotaxis rugosa

Cross-Links

• PubChem: 162917563
• LOTUS: LTS0244085
• wikiData: Q105187471