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

Details

• Internal ID: 28350608-34e6-4bf0-9ce5-7051d7d7acb9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (3-hydroperoxy-2-methylidenebutyl) 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC(=C)C(C)OO
• SMILES (Isomeric): CC=C(C)C(=O)OCC(=C)C(C)OO
• InChI: InChI=1S/C10H16O4/c1-5-7(2)10(11)13-6-8(3)9(4)14-12/h5,9,12H,3,6H2,1-2,4H3
• InChI Key: AMMCEABUWWJLGZ-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: 1.80
• 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	+	0.9202	92.02%
Caco-2	+	0.7201	72.01%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7190	71.90%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9310	93.10%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8950	89.50%
P-glycoprotein inhibitior	-	0.9725	97.25%
P-glycoprotein substrate	-	0.9314	93.14%
CYP3A4 substrate	-	0.5882	58.82%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8918	89.18%
CYP3A4 inhibition	-	0.7280	72.80%
CYP2C9 inhibition	-	0.8365	83.65%
CYP2C19 inhibition	-	0.7782	77.82%
CYP2D6 inhibition	-	0.8947	89.47%
CYP1A2 inhibition	-	0.8286	82.86%
CYP2C8 inhibition	-	0.9520	95.20%
CYP inhibitory promiscuity	-	0.7638	76.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5649	56.49%
Carcinogenicity (trinary)	Non-required	0.6893	68.93%
Eye corrosion	-	0.7780	77.80%
Eye irritation	+	0.7875	78.75%
Skin irritation	+	0.5468	54.68%
Skin corrosion	-	0.8974	89.74%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5398	53.98%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.5569	55.69%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.7820	78.20%
Acute Oral Toxicity (c)	III	0.4624	46.24%
Estrogen receptor binding	-	0.9211	92.11%
Androgen receptor binding	-	0.8234	82.34%
Thyroid receptor binding	-	0.6417	64.17%
Glucocorticoid receptor binding	-	0.8734	87.34%
Aromatase binding	-	0.5531	55.31%
PPAR gamma	-	0.8095	80.95%
Honey bee toxicity	-	0.8127	81.27%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8455	84.55%
Fish aquatic toxicity	+	0.9514	95.14%

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	94.23%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.26%	94.45%
CHEMBL2885	P07451	Carbonic anhydrase III	86.72%	87.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.70%	89.34%
CHEMBL2581	P07339	Cathepsin D	85.60%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.65%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.64%	96.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.30%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.22%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.97%	97.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.40%	96.47%

Plants that contains it

• Chamaemelum nobile

Cross-Links

• PubChem: 163046037
• LOTUS: LTS0037101
• wikiData: Q104914726