2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate

Details

• Internal ID: e8ed76d3-20a9-4559-9f8f-749421e0321b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 2-methylpropyl (3S)-3-hydroperoxy-2-methylidenebutanoate
• SMILES (Canonical): CC(C)COC(=O)C(=C)C(C)OO
• SMILES (Isomeric): C[C@@H](C(=C)C(=O)OCC(C)C)OO
• InChI: InChI=1S/C9H16O4/c1-6(2)5-12-9(10)7(3)8(4)13-11/h6,8,11H,3,5H2,1-2,4H3/t8-/m0/s1
• InChI Key: SOVQOZJGRUXYPW-QMMMGPOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₄
• Molecular Weight: 188.22 g/mol
• Exact Mass: 188.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.62
• 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	+	0.9451	94.51%
Caco-2	+	0.6230	62.30%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7420	74.20%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9542	95.42%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9392	93.92%
P-glycoprotein inhibitior	-	0.9323	93.23%
P-glycoprotein substrate	-	0.9436	94.36%
CYP3A4 substrate	-	0.6073	60.73%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.8717	87.17%
CYP3A4 inhibition	-	0.7097	70.97%
CYP2C9 inhibition	-	0.8038	80.38%
CYP2C19 inhibition	-	0.7676	76.76%
CYP2D6 inhibition	-	0.9057	90.57%
CYP1A2 inhibition	-	0.8710	87.10%
CYP2C8 inhibition	-	0.9787	97.87%
CYP inhibitory promiscuity	-	0.8620	86.20%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.5151	51.51%
Carcinogenicity (trinary)	Non-required	0.5962	59.62%
Eye corrosion	-	0.6447	64.47%
Eye irritation	+	0.9355	93.55%
Skin irritation	+	0.5128	51.28%
Skin corrosion	-	0.8818	88.18%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7493	74.93%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.5659	56.59%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6653	66.53%
Acute Oral Toxicity (c)	III	0.4340	43.40%
Estrogen receptor binding	-	0.7629	76.29%
Androgen receptor binding	-	0.8505	85.05%
Thyroid receptor binding	-	0.8215	82.15%
Glucocorticoid receptor binding	-	0.7122	71.22%
Aromatase binding	-	0.7030	70.30%
PPAR gamma	-	0.6435	64.35%
Honey bee toxicity	-	0.9270	92.70%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9608	96.08%

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	95.18%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.65%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.78%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.93%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.66%	94.45%

Plants that contains it

• Chamaemelum nobile

Cross-Links

• PubChem: 163063699
• LOTUS: LTS0243317
• wikiData: Q105257243