Elijopyrone A

Details

• Internal ID: e33aec61-e48a-4be4-b373-3f00ceef7dbf
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-(1-hydroxyethyl)-5-methyl-3-(2-methylpropyl)pyran-2-one
• InChI: InChI=1S/C12H18O3/c1-7(2)5-10-6-8(3)11(9(4)13)15-12(10)14/h6-7,9,13H,5H2,1-4H3
• InChI Key: AFOCLKRJYVPNLY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9710	97.10%
Caco-2	+	0.8857	88.57%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8605	86.05%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8704	87.04%
P-glycoprotein inhibitior	-	0.9325	93.25%
P-glycoprotein substrate	-	0.9488	94.88%
CYP3A4 substrate	-	0.6405	64.05%
CYP2C9 substrate	-	0.5773	57.73%
CYP2D6 substrate	-	0.8478	84.78%
CYP3A4 inhibition	-	0.9512	95.12%
CYP2C9 inhibition	-	0.7306	73.06%
CYP2C19 inhibition	-	0.9055	90.55%
CYP2D6 inhibition	-	0.8978	89.78%
CYP1A2 inhibition	-	0.6396	63.96%
CYP2C8 inhibition	-	0.9544	95.44%
CYP inhibitory promiscuity	-	0.8811	88.11%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8126	81.26%
Carcinogenicity (trinary)	Non-required	0.6697	66.97%
Eye corrosion	-	0.8856	88.56%
Eye irritation	+	0.5806	58.06%
Skin irritation	-	0.5849	58.49%
Skin corrosion	-	0.8256	82.56%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6311	63.11%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	+	0.4841	48.41%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6603	66.03%
Acute Oral Toxicity (c)	III	0.7670	76.70%
Estrogen receptor binding	-	0.9159	91.59%
Androgen receptor binding	-	0.6693	66.93%
Thyroid receptor binding	-	0.6049	60.49%
Glucocorticoid receptor binding	-	0.7210	72.10%
Aromatase binding	-	0.7741	77.41%
PPAR gamma	-	0.5546	55.46%
Honey bee toxicity	-	0.8734	87.34%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9169	91.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.21%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.00%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.31%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.10%	90.71%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.68%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.06%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.90%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.48%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.60%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.28%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.27%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21774261
• LOTUS: LTS0052720
• wikiData: Q77520626