(3-Acetyloxy-2-hydroxypropyl) 2-methylpropanoate

Details

• Internal ID: 081945db-1aa3-4c6c-956a-677a042f32a8
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Diradylglycerols > Diacylglycerols > 1,3-diacylglycerols
• IUPAC Name: (3-acetyloxy-2-hydroxypropyl) 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OCC(COC(=O)C)O
• SMILES (Isomeric): CC(C)C(=O)OCC(COC(=O)C)O
• InChI: InChI=1S/C9H16O5/c1-6(2)9(12)14-5-8(11)4-13-7(3)10/h6,8,11H,4-5H2,1-3H3
• InChI Key: BHVQXSUPJXEONT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₅
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.11
• H-Bond Acceptor: 5
• 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	+	0.9188	91.88%
Caco-2	-	0.6673	66.73%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8281	82.81%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9525	95.25%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9408	94.08%
P-glycoprotein inhibitior	-	0.9514	95.14%
P-glycoprotein substrate	-	0.9597	95.97%
CYP3A4 substrate	-	0.6636	66.36%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.8650	86.50%
CYP3A4 inhibition	-	0.9305	93.05%
CYP2C9 inhibition	-	0.9107	91.07%
CYP2C19 inhibition	-	0.9148	91.48%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	-	0.9582	95.82%
CYP2C8 inhibition	-	0.9928	99.28%
CYP inhibitory promiscuity	-	0.9772	97.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.7302	73.02%
Eye corrosion	+	0.5887	58.87%
Eye irritation	+	0.9050	90.50%
Skin irritation	-	0.7996	79.96%
Skin corrosion	-	0.9514	95.14%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6576	65.76%
Micronuclear	-	0.8826	88.26%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7300	73.00%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.6714	67.14%
Acute Oral Toxicity (c)	III	0.7684	76.84%
Estrogen receptor binding	-	0.6076	60.76%
Androgen receptor binding	-	0.7672	76.72%
Thyroid receptor binding	-	0.8187	81.87%
Glucocorticoid receptor binding	-	0.8388	83.88%
Aromatase binding	-	0.8721	87.21%
PPAR gamma	-	0.9034	90.34%
Honey bee toxicity	-	0.8823	88.23%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.5991	59.91%

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	96.67%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.63%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.44%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.41%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.39%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.79%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.56%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.85%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.68%	99.17%

Plants that contains it

• Xylocarpus granatum

Cross-Links

• PubChem: 15102244
• LOTUS: LTS0120703
• wikiData: Q104936270