[(E)-dec-2-en-4,6-diynyl] 3-methylbut-2-enoate

Details

• Internal ID: 407f0897-4de9-404a-a3e9-cef0994c7b78
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(E)-dec-2-en-4,6-diynyl] 3-methylbut-2-enoate
• SMILES (Canonical): CCCC#CC#CC=CCOC(=O)C=C(C)C
• SMILES (Isomeric): CCCC#CC#C/C=C/COC(=O)C=C(C)C
• InChI: InChI=1S/C15H18O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h10-11,13H,4-5,12H2,1-3H3/b11-10+
• InChI Key: PIRJHHJSBOJPNY-ZHACJKMWSA-N
• Popularity: 0 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: 4.20
• Atomic LogP (AlogP): 2.86
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• ACon0_000658

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.7343	73.43%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5873	58.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9021	90.21%
OATP1B3 inhibitior	+	0.9304	93.04%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6772	67.72%
P-glycoprotein inhibitior	-	0.9187	91.87%
P-glycoprotein substrate	-	0.8215	82.15%
CYP3A4 substrate	+	0.5205	52.05%
CYP2C9 substrate	-	0.5915	59.15%
CYP2D6 substrate	-	0.8930	89.30%
CYP3A4 inhibition	-	0.9211	92.11%
CYP2C9 inhibition	-	0.8582	85.82%
CYP2C19 inhibition	-	0.8453	84.53%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.7356	73.56%
CYP2C8 inhibition	-	0.8739	87.39%
CYP inhibitory promiscuity	-	0.5061	50.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Warning	0.4493	44.93%
Eye corrosion	+	0.7608	76.08%
Eye irritation	+	0.5758	57.58%
Skin irritation	+	0.6978	69.78%
Skin corrosion	-	0.8522	85.22%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6581	65.81%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5752	57.52%
skin sensitisation	+	0.7785	77.85%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6518	65.18%
Acute Oral Toxicity (c)	III	0.7375	73.75%
Estrogen receptor binding	-	0.8066	80.66%
Androgen receptor binding	-	0.5657	56.57%
Thyroid receptor binding	+	0.6526	65.26%
Glucocorticoid receptor binding	-	0.6654	66.54%
Aromatase binding	+	0.5871	58.71%
PPAR gamma	-	0.5275	52.75%
Honey bee toxicity	-	0.8291	82.91%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.9441	94.41%

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	96.14%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.78%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.81%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.97%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.64%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.66%	89.34%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.02%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.91%	96.61%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.82%	97.47%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 23757102
• LOTUS: LTS0011669
• wikiData: Q105209663