2-[(1R)-1-[(2S,3S)-3,5-dimethyl-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one

Details

• Internal ID: c93b6ae3-396b-4504-a50c-8de1a187f86b
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 2-[(1R)-1-[(2S,3S)-3,5-dimethyl-4-oxo-2-propan-2-yl-2,3-dihydropyran-6-yl]ethyl]-6-ethyl-3,5-dimethylpyran-4-one
• InChI: InChI=1S/C21H30O4/c1-9-16-11(4)17(22)13(6)20(24-16)15(8)21-14(7)18(23)12(5)19(25-21)10(2)3/h10,12,15,19H,9H2,1-8H3/t12-,15+,19+/m1/s1
• InChI Key: CLPRMQVDBCAKIB-YFROIQMUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₄
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.21440943 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.46
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 122947-98-2
• 4H-Pyran-4-one, 6-[(1R)-1-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)ethyl]-2,3-dihydro-3,5-dimethyl-2-(1-methylethyl)-, (2S,3S)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.6908	69.08%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8217	82.17%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8932	89.32%
OATP1B3 inhibitior	+	0.9666	96.66%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6344	63.44%
P-glycoprotein inhibitior	+	0.6190	61.90%
P-glycoprotein substrate	-	0.7444	74.44%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.5783	57.83%
CYP2D6 substrate	-	0.8501	85.01%
CYP3A4 inhibition	+	0.5192	51.92%
CYP2C9 inhibition	+	0.6650	66.50%
CYP2C19 inhibition	+	0.8310	83.10%
CYP2D6 inhibition	-	0.8473	84.73%
CYP1A2 inhibition	+	0.6496	64.96%
CYP2C8 inhibition	-	0.8882	88.82%
CYP inhibitory promiscuity	+	0.8292	82.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8331	83.31%
Carcinogenicity (trinary)	Non-required	0.6554	65.54%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.7848	78.48%
Skin irritation	-	0.7286	72.86%
Skin corrosion	-	0.9329	93.29%
Ames mutagenesis	-	0.5792	57.92%
Human Ether-a-go-go-Related Gene inhibition	-	0.4855	48.55%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.5746	57.46%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.5773	57.73%
Acute Oral Toxicity (c)	III	0.7042	70.42%
Estrogen receptor binding	+	0.7900	79.00%
Androgen receptor binding	+	0.6471	64.71%
Thyroid receptor binding	+	0.5385	53.85%
Glucocorticoid receptor binding	+	0.6932	69.32%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7587	75.87%
Honey bee toxicity	-	0.8166	81.66%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9857	98.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.39%	96.47%
CHEMBL2581	P07339	Cathepsin D	90.86%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.90%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.10%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.39%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.33%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.68%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.32%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.43%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21671575
• LOTUS: LTS0045851
• wikiData: Q104963800