Deca-4,6-diynyl 2-methylbut-2-enoate

Details

• Internal ID: 1600c79e-0db5-4134-8714-75023f685ab9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: deca-4,6-diynyl 2-methylbut-2-enoate
• InChI: InChI=1S/C15H20O2/c1-4-6-7-8-9-10-11-12-13-17-15(16)14(3)5-2/h5H,4,6,11-13H2,1-3H3
• InChI Key: LCOLQAYBODEXLX-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: 4.10
• Atomic LogP (AlogP): 3.08
• 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	+	0.9944	99.44%
Caco-2	+	0.7958	79.58%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5132	51.32%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9153	91.53%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7451	74.51%
P-glycoprotein inhibitior	-	0.9213	92.13%
P-glycoprotein substrate	-	0.8478	84.78%
CYP3A4 substrate	-	0.5135	51.35%
CYP2C9 substrate	+	0.6029	60.29%
CYP2D6 substrate	-	0.8768	87.68%
CYP3A4 inhibition	-	0.8334	83.34%
CYP2C9 inhibition	-	0.8971	89.71%
CYP2C19 inhibition	-	0.8407	84.07%
CYP2D6 inhibition	-	0.9172	91.72%
CYP1A2 inhibition	-	0.6431	64.31%
CYP2C8 inhibition	-	0.8538	85.38%
CYP inhibitory promiscuity	-	0.5255	52.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.4773	47.73%
Eye corrosion	+	0.7146	71.46%
Eye irritation	+	0.6530	65.30%
Skin irritation	+	0.6101	61.01%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6307	63.07%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.6548	65.48%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.7225	72.25%
Acute Oral Toxicity (c)	III	0.8612	86.12%
Estrogen receptor binding	-	0.7130	71.30%
Androgen receptor binding	-	0.5847	58.47%
Thyroid receptor binding	+	0.6785	67.85%
Glucocorticoid receptor binding	-	0.7852	78.52%
Aromatase binding	-	0.5103	51.03%
PPAR gamma	-	0.6524	65.24%
Honey bee toxicity	-	0.9002	90.02%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8593	85.93%

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	97.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.50%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.49%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.18%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	86.89%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.35%	94.45%
CHEMBL2885	P07451	Carbonic anhydrase III	82.71%	87.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.15%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.83%	94.33%

Plants that contains it

• Cineraria erodioides

Cross-Links

• PubChem: 85582923
• LOTUS: LTS0034248
• wikiData: Q105149928