Dec-2-en-4,6-diynyl 3-methylbutanoate

Details

• Internal ID: 8c771b44-75ac-4787-83d8-15c12aac6ea4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: dec-2-en-4,6-diynyl 3-methylbutanoate
• InChI: InChI=1S/C15H20O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h10-11,14H,4-5,12-13H2,1-3H3
• InChI Key: UDIRAPQFRHJGTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.7463	74.63%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4420	44.20%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8751	87.51%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6964	69.64%
P-glycoprotein inhibitior	-	0.9304	93.04%
P-glycoprotein substrate	-	0.8317	83.17%
CYP3A4 substrate	+	0.5074	50.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8813	88.13%
CYP3A4 inhibition	-	0.8926	89.26%
CYP2C9 inhibition	-	0.8743	87.43%
CYP2C19 inhibition	-	0.8649	86.49%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.5690	56.90%
CYP2C8 inhibition	-	0.8968	89.68%
CYP inhibitory promiscuity	-	0.6446	64.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Warning	0.4653	46.53%
Eye corrosion	+	0.9109	91.09%
Eye irritation	+	0.5738	57.38%
Skin irritation	+	0.5104	51.04%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6687	66.87%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5752	57.52%
skin sensitisation	+	0.8662	86.62%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5698	56.98%
Acute Oral Toxicity (c)	III	0.8046	80.46%
Estrogen receptor binding	-	0.6606	66.06%
Androgen receptor binding	-	0.7340	73.40%
Thyroid receptor binding	+	0.5248	52.48%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5505	55.05%
PPAR gamma	-	0.7212	72.12%
Honey bee toxicity	-	0.8605	86.05%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.9369	93.69%

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	96.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.23%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.65%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.87%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.38%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.34%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.14%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.11%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.83%	97.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.45%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.05%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	83.37%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.66%	97.29%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.25%	96.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.44%	98.75%
CHEMBL4040	P28482	MAP kinase ERK2	80.32%	83.82%

Plants that contains it

• Osmitopsis afra

Cross-Links

• PubChem: 162989175
• LOTUS: LTS0264010
• wikiData: Q105270380