[(1S,3E)-1-(furan-3-yl)-4,8-dimethylnona-3,7-dien-5-ynyl] acetate

Details

• Internal ID: cfcd34e8-126b-4f96-8764-f9cf8b7cbc06
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(1S,3E)-1-(furan-3-yl)-4,8-dimethylnona-3,7-dien-5-ynyl] acetate
• InChI: InChI=1S/C17H20O3/c1-13(2)6-5-7-14(3)8-9-17(20-15(4)18)16-10-11-19-12-16/h6,8,10-12,17H,9H2,1-4H3/b14-8+/t17-/m0/s1
• InChI Key: ATKCVTLMPCIZFF-AAKUMTKESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₃
• Molecular Weight: 272.34 g/mol
• Exact Mass: 272.14124450 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.19
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.7122	71.22%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6641	66.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7982	79.82%
OATP1B3 inhibitior	+	0.9216	92.16%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6993	69.93%
P-glycoprotein inhibitior	-	0.7939	79.39%
P-glycoprotein substrate	-	0.8472	84.72%
CYP3A4 substrate	+	0.5304	53.04%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.8580	85.80%
CYP3A4 inhibition	-	0.7638	76.38%
CYP2C9 inhibition	-	0.6486	64.86%
CYP2C19 inhibition	-	0.5512	55.12%
CYP2D6 inhibition	-	0.9289	92.89%
CYP1A2 inhibition	-	0.6068	60.68%
CYP2C8 inhibition	-	0.7561	75.61%
CYP inhibitory promiscuity	+	0.7817	78.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6528	65.28%
Carcinogenicity (trinary)	Non-required	0.4948	49.48%
Eye corrosion	-	0.8509	85.09%
Eye irritation	-	0.8786	87.86%
Skin irritation	-	0.5942	59.42%
Skin corrosion	-	0.9445	94.45%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8084	80.84%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5716	57.16%
skin sensitisation	+	0.6191	61.91%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5409	54.09%
Acute Oral Toxicity (c)	III	0.5629	56.29%
Estrogen receptor binding	+	0.7436	74.36%
Androgen receptor binding	-	0.6526	65.26%
Thyroid receptor binding	-	0.6027	60.27%
Glucocorticoid receptor binding	-	0.5560	55.60%
Aromatase binding	+	0.5186	51.86%
PPAR gamma	+	0.6109	61.09%
Honey bee toxicity	-	0.8226	82.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.9501	95.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.22%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.28%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.04%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.91%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.23%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.99%	96.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.29%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.02%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.53%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.03%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.07%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11448666
• LOTUS: LTS0145541
• wikiData: Q104918474