Dec-2-en-4,6-diynyl 2-methylbut-2-enoate

Details

• Internal ID: 5ed2eef7-49ad-441f-85de-21bf04feea32
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: dec-2-en-4,6-diynyl 2-methylbut-2-enoate
• InChI: InChI=1S/C15H18O2/c1-4-6-7-8-9-10-11-12-13-17-15(16)14(3)5-2/h5,11-12H,4,6,13H2,1-3H3
• InChI Key: IPSFXGSZFRZGED-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 2
• 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	+	0.9949	99.49%
Caco-2	+	0.6463	64.63%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5029	50.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8665	86.65%
OATP1B3 inhibitior	+	0.9243	92.43%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6096	60.96%
P-glycoprotein inhibitior	-	0.9394	93.94%
P-glycoprotein substrate	-	0.8553	85.53%
CYP3A4 substrate	+	0.5202	52.02%
CYP2C9 substrate	+	0.5947	59.47%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.9034	90.34%
CYP2C9 inhibition	-	0.8761	87.61%
CYP2C19 inhibition	-	0.8465	84.65%
CYP2D6 inhibition	-	0.9089	90.89%
CYP1A2 inhibition	-	0.6574	65.74%
CYP2C8 inhibition	-	0.8594	85.94%
CYP inhibitory promiscuity	+	0.5283	52.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.4541	45.41%
Eye corrosion	+	0.6800	68.00%
Eye irritation	-	0.6914	69.14%
Skin irritation	+	0.7354	73.54%
Skin corrosion	-	0.9128	91.28%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4452	44.52%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6428	64.28%
skin sensitisation	+	0.7228	72.28%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.7633	76.33%
Acute Oral Toxicity (c)	III	0.8280	82.80%
Estrogen receptor binding	-	0.6601	66.01%
Androgen receptor binding	-	0.7312	73.12%
Thyroid receptor binding	+	0.6633	66.33%
Glucocorticoid receptor binding	-	0.6668	66.68%
Aromatase binding	+	0.6296	62.96%
PPAR gamma	-	0.6955	69.55%
Honey bee toxicity	-	0.8057	80.57%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9303	93.03%

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	95.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.15%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	88.93%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.38%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.07%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.99%	89.34%
CHEMBL2581	P07339	Cathepsin D	82.34%	98.95%

Plants that contains it

• Heterotheca grandiflora

Cross-Links

• PubChem: 163030560
• LOTUS: LTS0100003
• wikiData: Q105117458