(Z)-8-Decene-4,6-diyn-1-yl 3-methylbutanoate

Details

• Internal ID: bb1cc573-0b60-4809-b23a-3ef6c03082ae
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(Z)-dec-8-en-4,6-diynyl] 3-methylbutanoate
• SMILES (Canonical): CC=CC#CC#CCCCOC(=O)CC(C)C
• SMILES (Isomeric): C/C=C\C#CC#CCCCOC(=O)CC(C)C
• InChI: InChI=1S/C15H20O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h4-5,14H,10-13H2,1-3H3/b5-4-
• InChI Key: KWRUHFXUFNAAJG-PLNGDYQASA-N
• Popularity: 4 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: 3.90
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• (8Z)-dec-8-en-4,6-diyn-1-yl 3-methylbutanoate
• (Z)-8-decen-4,6-diyn-1-yl 3-methylbutanoate
• [(Z)-dec-8-en-4,6-diynyl] 3-methylbutanoate
• CHEBI:169760
• KWRUHFXUFNAAJG-PLNGDYQASA-N
• LMFA07010705
• (Z)-Deca-8-en-4,6-diyn-1-yl 3-methylbutanoate
• Butanoic acid, 3-methyl-, 8-decene-4,6-diynyl ester, (Z)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.5829	58.29%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5233	52.33%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.8591	85.91%
OATP1B3 inhibitior	+	0.9218	92.18%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7208	72.08%
P-glycoprotein inhibitior	-	0.9132	91.32%
P-glycoprotein substrate	-	0.8255	82.55%
CYP3A4 substrate	+	0.5403	54.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8813	88.13%
CYP3A4 inhibition	-	0.9189	91.89%
CYP2C9 inhibition	-	0.8799	87.99%
CYP2C19 inhibition	-	0.8950	89.50%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	-	0.6659	66.59%
CYP2C8 inhibition	-	0.8136	81.36%
CYP inhibitory promiscuity	-	0.7457	74.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.5283	52.83%
Eye corrosion	+	0.9394	93.94%
Eye irritation	-	0.6678	66.78%
Skin irritation	+	0.4928	49.28%
Skin corrosion	-	0.9787	97.87%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4477	44.77%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5947	59.47%
skin sensitisation	+	0.8503	85.03%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.6376	63.76%
Acute Oral Toxicity (c)	III	0.7315	73.15%
Estrogen receptor binding	-	0.7620	76.20%
Androgen receptor binding	-	0.6303	63.03%
Thyroid receptor binding	+	0.5193	51.93%
Glucocorticoid receptor binding	-	0.6775	67.75%
Aromatase binding	-	0.6620	66.20%
PPAR gamma	-	0.7459	74.59%
Honey bee toxicity	-	0.8713	87.13%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9545	95.45%

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	96.29%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.60%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.98%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.99%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.54%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.67%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.05%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.93%	96.47%
CHEMBL2885	P07451	Carbonic anhydrase III	81.97%	87.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.58%	90.71%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.43%	97.47%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 5352705
• LOTUS: LTS0047082
• wikiData: Q76304613