Elijopyrone C

Details

• Internal ID: 23878537-27f0-4379-b9c6-a5a8226309f7
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-ethyl-5-methyl-3-(2-methylpropyl)pyran-2-one
• InChI: InChI=1S/C12H18O2/c1-5-11-9(4)7-10(6-8(2)3)12(13)14-11/h7-8H,5-6H2,1-4H3
• InChI Key: GAGXYWLONVJXEG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.9455	94.55%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7655	76.55%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9219	92.19%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7453	74.53%
P-glycoprotein inhibitior	-	0.9362	93.62%
P-glycoprotein substrate	-	0.9420	94.20%
CYP3A4 substrate	-	0.6671	66.71%
CYP2C9 substrate	-	0.5681	56.81%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.9307	93.07%
CYP2C9 inhibition	-	0.6908	69.08%
CYP2C19 inhibition	-	0.7210	72.10%
CYP2D6 inhibition	-	0.8949	89.49%
CYP1A2 inhibition	+	0.6700	67.00%
CYP2C8 inhibition	-	0.9469	94.69%
CYP inhibitory promiscuity	-	0.8388	83.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8113	81.13%
Carcinogenicity (trinary)	Non-required	0.6144	61.44%
Eye corrosion	-	0.8960	89.60%
Eye irritation	+	0.6128	61.28%
Skin irritation	-	0.5690	56.90%
Skin corrosion	-	0.8733	87.33%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6059	60.59%
Micronuclear	-	0.8741	87.41%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.7509	75.09%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.7030	70.30%
Acute Oral Toxicity (c)	III	0.6663	66.63%
Estrogen receptor binding	-	0.9615	96.15%
Androgen receptor binding	-	0.5941	59.41%
Thyroid receptor binding	-	0.5772	57.72%
Glucocorticoid receptor binding	-	0.7292	72.92%
Aromatase binding	-	0.7860	78.60%
PPAR gamma	-	0.5504	55.04%
Honey bee toxicity	-	0.8908	89.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9274	92.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.99%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.78%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.25%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.43%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.71%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.75%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	83.24%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.04%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.99%	90.24%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.24%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21774260
• LOTUS: LTS0246461
• wikiData: Q105005363