Methyl 2-(4-ethyl-2-methyl-5-oxooxolan-2-yl)-2-hydroxypropanoate

Details

• Internal ID: 35475ed4-6d87-40f3-bf98-4e7a6393f99f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 2-(4-ethyl-2-methyl-5-oxooxolan-2-yl)-2-hydroxypropanoate
• SMILES (Canonical): CCC1CC(OC1=O)(C)C(C)(C(=O)OC)O
• SMILES (Isomeric): CCC1CC(OC1=O)(C)C(C)(C(=O)OC)O
• InChI: InChI=1S/C11H18O5/c1-5-7-6-10(2,16-8(7)12)11(3,14)9(13)15-4/h7,14H,5-6H2,1-4H3
• InChI Key: PAZKVHTZNPAXBQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₅
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.11542367 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.64
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9562	95.62%
Caco-2	+	0.5996	59.96%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6639	66.39%
OATP2B1 inhibitior	-	0.8446	84.46%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.8860	88.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9484	94.84%
P-glycoprotein inhibitior	-	0.9639	96.39%
P-glycoprotein substrate	-	0.7210	72.10%
CYP3A4 substrate	+	0.5464	54.64%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8817	88.17%
CYP3A4 inhibition	-	0.8130	81.30%
CYP2C9 inhibition	-	0.8493	84.93%
CYP2C19 inhibition	-	0.8743	87.43%
CYP2D6 inhibition	-	0.9586	95.86%
CYP1A2 inhibition	-	0.8686	86.86%
CYP2C8 inhibition	-	0.8997	89.97%
CYP inhibitory promiscuity	-	0.9605	96.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5868	58.68%
Eye corrosion	-	0.9583	95.83%
Eye irritation	-	0.7143	71.43%
Skin irritation	-	0.7503	75.03%
Skin corrosion	-	0.9140	91.40%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8307	83.07%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5766	57.66%
skin sensitisation	-	0.7745	77.45%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6060	60.60%
Acute Oral Toxicity (c)	III	0.5815	58.15%
Estrogen receptor binding	+	0.5427	54.27%
Androgen receptor binding	+	0.5534	55.34%
Thyroid receptor binding	-	0.7245	72.45%
Glucocorticoid receptor binding	-	0.6334	63.34%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7879	78.79%
Honey bee toxicity	-	0.8814	88.14%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7217	72.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.85%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.19%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.88%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.77%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.18%	96.77%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.07%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.47%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.36%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.01%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.66%	94.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.12%	95.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.92%	96.38%

Plants that contains it

• Ligularia dentata

Cross-Links

• PubChem: 162871473
• LOTUS: LTS0078852
• wikiData: Q105204980