Dec-8-en-4,6-diynyl 2-methylbut-2-enoate

Details

• Internal ID: d7ab3b6d-568e-4a5d-a5d6-b5b783723b9c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: dec-8-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/h4-6H,11-13H2,1-3H3
• InChI Key: WEROOKXFQNQCNL-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: 3.80
• 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	+	0.9915	99.15%
Caco-2	+	0.6483	64.83%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6457	64.57%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8904	89.04%
OATP1B3 inhibitior	+	0.9300	93.00%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6788	67.88%
P-glycoprotein inhibitior	-	0.9284	92.84%
P-glycoprotein substrate	-	0.8525	85.25%
CYP3A4 substrate	+	0.5315	53.15%
CYP2C9 substrate	+	0.5947	59.47%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.8316	83.16%
CYP2C9 inhibition	-	0.9094	90.94%
CYP2C19 inhibition	-	0.8821	88.21%
CYP2D6 inhibition	-	0.9306	93.06%
CYP1A2 inhibition	-	0.7430	74.30%
CYP2C8 inhibition	-	0.7880	78.80%
CYP inhibitory promiscuity	-	0.5714	57.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.5394	53.94%
Eye corrosion	+	0.8469	84.69%
Eye irritation	-	0.7074	70.74%
Skin irritation	+	0.7119	71.19%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.5337	53.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3829	38.29%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	+	0.6096	60.96%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.7216	72.16%
Acute Oral Toxicity (c)	III	0.8768	87.68%
Estrogen receptor binding	-	0.6337	63.37%
Androgen receptor binding	-	0.6100	61.00%
Thyroid receptor binding	+	0.5348	53.48%
Glucocorticoid receptor binding	-	0.6825	68.25%
Aromatase binding	-	0.5278	52.78%
PPAR gamma	-	0.6299	62.99%
Honey bee toxicity	-	0.8148	81.48%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.6466	64.66%

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	96.54%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.24%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.31%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.79%	89.34%
CHEMBL2581	P07339	Cathepsin D	84.52%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.39%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.16%	87.45%

Plants that contains it

• Cineraria geifolia

Cross-Links

• PubChem: 162955485
• LOTUS: LTS0190397
• wikiData: Q105303427