[(5E,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate

Details

• Internal ID: dbd99c78-3feb-449f-8c3a-9b95083132cc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(5E,7E,13E)-3-acetyloxypentadeca-5,7,13-trien-9,11-diynyl] acetate
• SMILES (Canonical): CC=CC#CC#CC=CC=CCC(CCOC(=O)C)OC(=O)C
• SMILES (Isomeric): C/C=C/C#CC#C/C=C/C=C/CC(CCOC(=O)C)OC(=O)C
• InChI: InChI=1S/C19H22O4/c1-4-5-6-7-8-9-10-11-12-13-14-19(23-18(3)21)15-16-22-17(2)20/h4-5,10-13,19H,14-16H2,1-3H3/b5-4+,11-10+,13-12+
• InChI Key: VFLBRKFVSDXIMN-NOPLWHKLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₄
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 4
• 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	+	0.9635	96.35%
Caco-2	-	0.5235	52.35%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8446	84.46%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8744	87.44%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5478	54.78%
P-glycoprotein inhibitior	-	0.7397	73.97%
P-glycoprotein substrate	-	0.8037	80.37%
CYP3A4 substrate	+	0.5775	57.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.5085	50.85%
CYP2C9 inhibition	-	0.8039	80.39%
CYP2C19 inhibition	-	0.8504	85.04%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.7765	77.65%
CYP2C8 inhibition	-	0.8051	80.51%
CYP inhibitory promiscuity	-	0.6977	69.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6023	60.23%
Carcinogenicity (trinary)	Non-required	0.6771	67.71%
Eye corrosion	-	0.5674	56.74%
Eye irritation	-	0.9667	96.67%
Skin irritation	-	0.5386	53.86%
Skin corrosion	-	0.9594	95.94%
Ames mutagenesis	-	0.5937	59.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7419	74.19%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5414	54.14%
skin sensitisation	-	0.7556	75.56%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.8340	83.40%
Acute Oral Toxicity (c)	III	0.7227	72.27%
Estrogen receptor binding	+	0.7094	70.94%
Androgen receptor binding	-	0.5363	53.63%
Thyroid receptor binding	-	0.5655	56.55%
Glucocorticoid receptor binding	-	0.4753	47.53%
Aromatase binding	+	0.5283	52.83%
PPAR gamma	+	0.6012	60.12%
Honey bee toxicity	-	0.7647	76.47%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9217	92.17%

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	93.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.07%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.40%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.37%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.67%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.14%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	82.68%	94.73%

Plants that contains it

• Tanacetum cinerariifolium

Cross-Links

• PubChem: 5315774
• NPASS: NPC294088