2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one

Details

• Internal ID: 97cf3ee5-b3dd-4933-89f8-97eccfc07832
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2-methoxy-3,5-dimethyl-6-[(5R)-5-methyl-6-oxoheptyl]pyran-4-one
• InChI: InChI=1S/C16H24O4/c1-10(13(4)17)8-6-7-9-14-11(2)15(18)12(3)16(19-5)20-14/h10H,6-9H2,1-5H3/t10-/m1/s1
• InChI Key: ZBDQPXCCRTUSGA-SNVBAGLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 4
• 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	+	0.9601	96.01%
Caco-2	+	0.7817	78.17%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8442	84.42%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9165	91.65%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6765	67.65%
P-glycoprotein inhibitior	-	0.7275	72.75%
P-glycoprotein substrate	-	0.7442	74.42%
CYP3A4 substrate	+	0.5307	53.07%
CYP2C9 substrate	-	0.5799	57.99%
CYP2D6 substrate	-	0.8068	80.68%
CYP3A4 inhibition	-	0.8160	81.60%
CYP2C9 inhibition	-	0.8852	88.52%
CYP2C19 inhibition	-	0.5999	59.99%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	-	0.5100	51.00%
CYP2C8 inhibition	-	0.9280	92.80%
CYP inhibitory promiscuity	-	0.8491	84.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7413	74.13%
Eye corrosion	-	0.9632	96.32%
Eye irritation	-	0.6224	62.24%
Skin irritation	-	0.8262	82.62%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4556	45.56%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5066	50.66%
skin sensitisation	-	0.9032	90.32%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5808	58.08%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.5562	55.62%
Acute Oral Toxicity (c)	III	0.6757	67.57%
Estrogen receptor binding	+	0.7027	70.27%
Androgen receptor binding	-	0.5418	54.18%
Thyroid receptor binding	-	0.5609	56.09%
Glucocorticoid receptor binding	+	0.7498	74.98%
Aromatase binding	-	0.5234	52.34%
PPAR gamma	-	0.5147	51.47%
Honey bee toxicity	-	0.9310	93.10%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9553	95.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.07%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.70%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.08%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.15%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	85.15%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.10%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.46%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.94%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.76%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.75%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162953494
• LOTUS: LTS0012865
• wikiData: Q105370520