[(2R,3R,4R)-2-[(2R,3R)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate

Details

• Internal ID: c9da3a3d-14f1-433e-adef-deca68d64fde
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: [(2R,3R,4R)-2-[(2R,3R)-6-ethyl-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-yl]-4-methyl-5-oxoheptan-3-yl] propanoate
• InChI: InChI=1S/C20H32O5/c1-8-15(21)11(4)19(25-17(22)10-3)14(7)20-13(6)18(23)12(5)16(9-2)24-20/h11,13-14,19-20H,8-10H2,1-7H3/t11-,13-,14-,19-,20-/m0/s1
• InChI Key: UBXYYFKDNAPTAL-IRSLZGLGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	+	0.7066	70.66%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7432	74.32%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9015	90.15%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7200	72.00%
P-glycoprotein inhibitior	-	0.5305	53.05%
P-glycoprotein substrate	-	0.7583	75.83%
CYP3A4 substrate	+	0.5350	53.50%
CYP2C9 substrate	-	0.5906	59.06%
CYP2D6 substrate	-	0.8978	89.78%
CYP3A4 inhibition	-	0.8095	80.95%
CYP2C9 inhibition	-	0.9317	93.17%
CYP2C19 inhibition	-	0.6030	60.30%
CYP2D6 inhibition	-	0.9237	92.37%
CYP1A2 inhibition	-	0.8474	84.74%
CYP2C8 inhibition	-	0.7698	76.98%
CYP inhibitory promiscuity	-	0.6544	65.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8138	81.38%
Carcinogenicity (trinary)	Non-required	0.6497	64.97%
Eye corrosion	-	0.9352	93.52%
Eye irritation	-	0.6988	69.88%
Skin irritation	-	0.5828	58.28%
Skin corrosion	-	0.9499	94.99%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5506	55.06%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	+	0.5707	57.07%
skin sensitisation	-	0.7171	71.71%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5933	59.33%
Acute Oral Toxicity (c)	III	0.5797	57.97%
Estrogen receptor binding	+	0.6888	68.88%
Androgen receptor binding	-	0.4905	49.05%
Thyroid receptor binding	-	0.5845	58.45%
Glucocorticoid receptor binding	-	0.4909	49.09%
Aromatase binding	-	0.6654	66.54%
PPAR gamma	+	0.6601	66.01%
Honey bee toxicity	-	0.8683	86.83%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6056	60.56%
Fish aquatic toxicity	+	0.9162	91.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.90%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.58%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL2581	P07339	Cathepsin D	85.60%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.51%	97.21%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	85.20%	95.55%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.08%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	83.98%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.68%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.96%	93.65%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.08%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.94%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163035579
• LOTUS: LTS0256480
• wikiData: Q105269727