[(5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynyl] acetate

Details

• Internal ID: 8b88026d-2258-4ed1-a368-790299ae586c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(5E,7E,11E,13E)-pentadeca-5,7,11,13-tetraen-9-ynyl] acetate
• SMILES (Canonical): CC=CC=CC#CC=CC=CCCCCOC(=O)C
• SMILES (Isomeric): C/C=C/C=C/C#C/C=C/C=C/CCCCOC(=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/h3-6,9-12H,13-16H2,1-2H3/b4-3+,6-5+,10-9+,12-11+
• InChI Key: VKYKSKXCKNSITK-ZRIKKMCISA-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: 4.50
• Atomic LogP (AlogP): 3.97
• 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	+	0.9937	99.37%
Caco-2	+	0.7727	77.27%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6214	62.14%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8591	85.91%
OATP1B3 inhibitior	+	0.9251	92.51%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4853	48.53%
P-glycoprotein inhibitior	-	0.8428	84.28%
P-glycoprotein substrate	-	0.9203	92.03%
CYP3A4 substrate	+	0.5282	52.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.8759	87.59%
CYP2C9 inhibition	-	0.9267	92.67%
CYP2C19 inhibition	-	0.9310	93.10%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	-	0.5232	52.32%
CYP2C8 inhibition	-	0.8316	83.16%
CYP inhibitory promiscuity	-	0.7218	72.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6576	65.76%
Eye corrosion	+	0.9566	95.66%
Eye irritation	-	0.8415	84.15%
Skin irritation	+	0.7871	78.71%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7925	79.25%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.8049	80.49%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.9397	93.97%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.7131	71.31%
Acute Oral Toxicity (c)	III	0.8550	85.50%
Estrogen receptor binding	+	0.5584	55.84%
Androgen receptor binding	+	0.5295	52.95%
Thyroid receptor binding	+	0.6013	60.13%
Glucocorticoid receptor binding	+	0.5743	57.43%
Aromatase binding	-	0.5119	51.19%
PPAR gamma	-	0.5857	58.57%
Honey bee toxicity	-	0.8799	87.99%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8838	88.38%

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	94.13%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.90%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.70%	96.95%
CHEMBL2581	P07339	Cathepsin D	85.09%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.26%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.21%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.56%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.50%	89.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.03%	94.33%

Plants that contains it

• Centaurea cineraria subsp. cineraria

Cross-Links

• PubChem: 15081398
• LOTUS: LTS0087964
• wikiData: Q105288208