Methyl 2-[2-methoxy-3-(3-oxobutan-2-yl)-2,3-dihydrofuran-4-carbonyl]-2-methylbutanoate

Details

• Internal ID: 77ba1c2b-9bdd-43b2-8582-7bb46308831a
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Beta-keto acids and derivatives
• IUPAC Name: methyl 2-[2-methoxy-3-(3-oxobutan-2-yl)-2,3-dihydrofuran-4-carbonyl]-2-methylbutanoate
• SMILES (Canonical): CCC(C)(C(=O)C1=COC(C1C(C)C(=O)C)OC)C(=O)OC
• SMILES (Isomeric): CCC(C)(C(=O)C1=COC(C1C(C)C(=O)C)OC)C(=O)OC
• InChI: InChI=1S/C16H24O6/c1-7-16(4,15(19)21-6)13(18)11-8-22-14(20-5)12(11)9(2)10(3)17/h8-9,12,14H,7H2,1-6H3
• InChI Key: BIKCTBNJNKMIAV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₆
• Molecular Weight: 312.36 g/mol
• Exact Mass: 312.15728848 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9833	98.33%
Caco-2	+	0.7149	71.49%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5919	59.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8509	85.09%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8271	82.71%
P-glycoprotein inhibitior	-	0.7388	73.88%
P-glycoprotein substrate	-	0.6342	63.42%
CYP3A4 substrate	+	0.5516	55.16%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	-	0.8914	89.14%
CYP3A4 inhibition	-	0.8620	86.20%
CYP2C9 inhibition	-	0.7655	76.55%
CYP2C19 inhibition	-	0.6981	69.81%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.6498	64.98%
CYP2C8 inhibition	-	0.7340	73.40%
CYP inhibitory promiscuity	-	0.5401	54.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.4367	43.67%
Eye corrosion	-	0.9393	93.93%
Eye irritation	-	0.8378	83.78%
Skin irritation	-	0.6814	68.14%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5915	59.15%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5495	54.95%
skin sensitisation	-	0.5753	57.53%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7263	72.63%
Acute Oral Toxicity (c)	III	0.6511	65.11%
Estrogen receptor binding	+	0.7687	76.87%
Androgen receptor binding	+	0.5197	51.97%
Thyroid receptor binding	-	0.5280	52.80%
Glucocorticoid receptor binding	-	0.7493	74.93%
Aromatase binding	-	0.7862	78.62%
PPAR gamma	+	0.5186	51.86%
Honey bee toxicity	-	0.8719	87.19%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9462	94.62%

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	96.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.03%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.15%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	91.93%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.16%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL2581	P07339	Cathepsin D	85.34%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.11%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163063544
• LOTUS: LTS0254791
• wikiData: Q103816772