Alkylpyrone-407

Details

• Internal ID: 04808c47-a35b-4ec5-9662-236720b56194
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3-methyl-6-(17-methyl-3-oxooctadecan-2-yl)pyran-2-one
• InChI: InChI=1S/C25H42O4/c1-19(2)16-14-12-10-8-6-5-7-9-11-13-15-17-22(26)20(3)24-18-23(27)21(4)25(28)29-24/h18-20,27H,5-17H2,1-4H3
• InChI Key: DAEBJRPCENTJIX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₂O₄
• Molecular Weight: 406.60 g/mol
• Exact Mass: 406.30830982 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 7.05
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9535	95.35%
Caco-2	+	0.5638	56.38%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8799	87.99%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9275	92.75%
OATP1B3 inhibitior	+	0.9194	91.94%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4817	48.17%
P-glycoprotein inhibitior	-	0.5061	50.61%
P-glycoprotein substrate	-	0.7654	76.54%
CYP3A4 substrate	-	0.5325	53.25%
CYP2C9 substrate	+	0.8742	87.42%
CYP2D6 substrate	-	0.8675	86.75%
CYP3A4 inhibition	-	0.6359	63.59%
CYP2C9 inhibition	-	0.7727	77.27%
CYP2C19 inhibition	-	0.7514	75.14%
CYP2D6 inhibition	-	0.9189	91.89%
CYP1A2 inhibition	-	0.6643	66.43%
CYP2C8 inhibition	-	0.9232	92.32%
CYP inhibitory promiscuity	-	0.9718	97.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8426	84.26%
Carcinogenicity (trinary)	Non-required	0.8028	80.28%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.7522	75.22%
Skin irritation	-	0.7468	74.68%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6944	69.44%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5441	54.41%
skin sensitisation	-	0.7962	79.62%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5297	52.97%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.8746	87.46%
Acute Oral Toxicity (c)	III	0.6815	68.15%
Estrogen receptor binding	-	0.5301	53.01%
Androgen receptor binding	+	0.6055	60.55%
Thyroid receptor binding	-	0.5624	56.24%
Glucocorticoid receptor binding	+	0.5634	56.34%
Aromatase binding	-	0.6681	66.81%
PPAR gamma	+	0.6623	66.23%
Honey bee toxicity	-	0.9748	97.48%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5176	51.76%
Fish aquatic toxicity	+	0.9866	98.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.59%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.56%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	93.18%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.89%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.44%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.61%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	83.74%	93.18%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.63%	97.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.36%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192531
• LOTUS: LTS0161386
• wikiData: Q104246767