(2-Hydroperoxy-2-methylbut-3-enyl) 2-methylbut-2-enoate

Details

• Internal ID: f3838074-789c-480e-9f33-91b64877030d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (2-hydroperoxy-2-methylbut-3-enyl) 2-methylbut-2-enoate
• InChI: InChI=1S/C10H16O4/c1-5-8(3)9(11)13-7-10(4,6-2)14-12/h5-6,12H,2,7H2,1,3-4H3
• InChI Key: DFLZEWKMJGFTBE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₄
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9136	91.36%
Caco-2	+	0.6830	68.30%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7289	72.89%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9215	92.15%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6711	67.11%
P-glycoprotein inhibitior	-	0.9782	97.82%
P-glycoprotein substrate	-	0.9596	95.96%
CYP3A4 substrate	-	0.5114	51.14%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8918	89.18%
CYP3A4 inhibition	-	0.6948	69.48%
CYP2C9 inhibition	-	0.8157	81.57%
CYP2C19 inhibition	-	0.8157	81.57%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	-	0.8437	84.37%
CYP2C8 inhibition	-	0.9134	91.34%
CYP inhibitory promiscuity	-	0.8911	89.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6223	62.23%
Carcinogenicity (trinary)	Non-required	0.5601	56.01%
Eye corrosion	-	0.8151	81.51%
Eye irritation	+	0.6946	69.46%
Skin irritation	-	0.6107	61.07%
Skin corrosion	-	0.8775	87.75%
Ames mutagenesis	+	0.6655	66.55%
Human Ether-a-go-go-Related Gene inhibition	-	0.7704	77.04%
Micronuclear	-	0.8526	85.26%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.5632	56.32%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.8142	81.42%
Acute Oral Toxicity (c)	III	0.5682	56.82%
Estrogen receptor binding	-	0.5970	59.70%
Androgen receptor binding	-	0.7799	77.99%
Thyroid receptor binding	-	0.8603	86.03%
Glucocorticoid receptor binding	-	0.6800	68.00%
Aromatase binding	-	0.5091	50.91%
PPAR gamma	-	0.8965	89.65%
Honey bee toxicity	-	0.6274	62.74%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.8790	87.90%

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	92.19%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.20%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.04%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.57%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.62%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.60%	99.17%
CHEMBL2581	P07339	Cathepsin D	82.50%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.58%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	80.21%	94.73%

Plants that contains it

• Chamaemelum nobile

Cross-Links

• PubChem: 163020171
• LOTUS: LTS0051677
• wikiData: Q104977987