(2-Hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl) 3-methylbutanoate

Details

• Internal ID: d3c072b4-cfa3-4b2e-a074-9615a84e6404
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl) 3-methylbutanoate
• SMILES (Canonical): CC#CC#CC=C1C=CC2(O1)CC(CO2)OC(=O)CC(C)C
• SMILES (Isomeric): CC#CC#CC=C1C=CC2(O1)CC(CO2)OC(=O)CC(C)C
• InChI: InChI=1S/C18H20O4/c1-4-5-6-7-8-15-9-10-18(22-15)12-16(13-20-18)21-17(19)11-14(2)3/h8-10,14,16H,11-13H2,1-3H3
• InChI Key: BNSCLXCFIRYOIH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₄
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.13615911 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9577	95.77%
Caco-2	+	0.6584	65.84%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7397	73.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8988	89.88%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6448	64.48%
P-glycoprotein inhibitior	-	0.7887	78.87%
P-glycoprotein substrate	-	0.6234	62.34%
CYP3A4 substrate	+	0.6403	64.03%
CYP2C9 substrate	-	0.8154	81.54%
CYP2D6 substrate	-	0.8777	87.77%
CYP3A4 inhibition	-	0.8155	81.55%
CYP2C9 inhibition	-	0.8380	83.80%
CYP2C19 inhibition	-	0.8035	80.35%
CYP2D6 inhibition	-	0.9035	90.35%
CYP1A2 inhibition	-	0.8097	80.97%
CYP2C8 inhibition	-	0.8315	83.15%
CYP inhibitory promiscuity	-	0.7759	77.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5326	53.26%
Eye corrosion	-	0.9391	93.91%
Eye irritation	-	0.9120	91.20%
Skin irritation	-	0.8081	80.81%
Skin corrosion	-	0.9643	96.43%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6886	68.86%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.6515	65.15%
skin sensitisation	-	0.6430	64.30%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5320	53.20%
Acute Oral Toxicity (c)	III	0.5656	56.56%
Estrogen receptor binding	-	0.5270	52.70%
Androgen receptor binding	+	0.5729	57.29%
Thyroid receptor binding	+	0.6630	66.30%
Glucocorticoid receptor binding	+	0.5651	56.51%
Aromatase binding	+	0.6108	61.08%
PPAR gamma	-	0.5684	56.84%
Honey bee toxicity	-	0.7653	76.53%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9559	95.59%

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	98.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.03%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.72%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.83%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.91%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	82.83%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.30%	96.00%
CHEMBL255	P29275	Adenosine A2b receptor	81.81%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.80%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.65%	96.47%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.42%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.32%	99.17%

Plants that contains it

• Tanacetum parthenium

Cross-Links

• PubChem: 163056799
• LOTUS: LTS0088638
• wikiData: Q104938999