(7E)-1-(acetyloxy)-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl acetate

Details

• Internal ID: 2cfe8add-c966-4ca8-be38-917282848aa9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [1-acetyloxy-1-(furan-2-yl)non-7-en-3,5-diyn-2-yl] acetate
• SMILES (Canonical): CC=CC#CC#CC(C(C1=CC=CO1)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC=CC#CC#CC(C(C1=CC=CO1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C17H16O5/c1-4-5-6-7-8-10-16(21-13(2)18)17(22-14(3)19)15-11-9-12-20-15/h4-5,9,11-12,16-17H,1-3H3
• InChI Key: WCXFKFDHRIMXRF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 5
• 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	+	0.9655	96.55%
Caco-2	-	0.6448	64.48%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7043	70.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8766	87.66%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.4692	46.92%
P-glycoprotein inhibitior	-	0.5677	56.77%
P-glycoprotein substrate	-	0.8256	82.56%
CYP3A4 substrate	+	0.5248	52.48%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	-	0.8698	86.98%
CYP3A4 inhibition	-	0.7544	75.44%
CYP2C9 inhibition	-	0.8951	89.51%
CYP2C19 inhibition	-	0.8193	81.93%
CYP2D6 inhibition	-	0.9515	95.15%
CYP1A2 inhibition	+	0.5742	57.42%
CYP2C8 inhibition	-	0.7582	75.82%
CYP inhibitory promiscuity	+	0.5329	53.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7271	72.71%
Carcinogenicity (trinary)	Non-required	0.4078	40.78%
Eye corrosion	-	0.6918	69.18%
Eye irritation	-	0.8901	89.01%
Skin irritation	-	0.7740	77.40%
Skin corrosion	-	0.9071	90.71%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7872	78.72%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5572	55.72%
skin sensitisation	+	0.5211	52.11%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.7258	72.58%
Acute Oral Toxicity (c)	III	0.5309	53.09%
Estrogen receptor binding	+	0.6366	63.66%
Androgen receptor binding	-	0.6571	65.71%
Thyroid receptor binding	-	0.6052	60.52%
Glucocorticoid receptor binding	-	0.4792	47.92%
Aromatase binding	-	0.6407	64.07%
PPAR gamma	-	0.5930	59.30%
Honey bee toxicity	-	0.8313	83.13%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.9308	93.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.18%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.58%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.28%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.15%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.02%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	83.88%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.55%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.71%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.77%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.37%	93.56%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 85249047
• LOTUS: LTS0112369
• wikiData: Q105302153