Elijopyrone B

Details

• Internal ID: 1b34b0a1-bb42-463b-8348-bd5796357331
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 6-acetyl-5-methyl-3-(2-methylpropyl)pyran-2-one
• SMILES (Canonical): CC1=C(OC(=O)C(=C1)CC(C)C)C(=O)C
• SMILES (Isomeric): CC1=C(OC(=O)C(=C1)CC(C)C)C(=O)C
• InChI: InChI=1S/C12H16O3/c1-7(2)5-10-6-8(3)11(9(4)13)15-12(10)14/h6-7H,5H2,1-4H3
• InChI Key: FPUGWADQANRFDU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 3
• 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	+	0.9703	97.03%
Caco-2	+	0.8070	80.70%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8242	82.42%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.9352	93.52%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8567	85.67%
P-glycoprotein inhibitior	-	0.9325	93.25%
P-glycoprotein substrate	-	0.9282	92.82%
CYP3A4 substrate	-	0.6545	65.45%
CYP2C9 substrate	+	0.6274	62.74%
CYP2D6 substrate	-	0.8731	87.31%
CYP3A4 inhibition	-	0.9468	94.68%
CYP2C9 inhibition	-	0.6465	64.65%
CYP2C19 inhibition	-	0.8103	81.03%
CYP2D6 inhibition	-	0.9106	91.06%
CYP1A2 inhibition	+	0.6246	62.46%
CYP2C8 inhibition	-	0.9703	97.03%
CYP inhibitory promiscuity	-	0.8569	85.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6148	61.48%
Eye corrosion	-	0.8821	88.21%
Eye irritation	+	0.7263	72.63%
Skin irritation	-	0.6568	65.68%
Skin corrosion	-	0.8383	83.83%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6394	63.94%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.7052	70.52%
skin sensitisation	+	0.4761	47.61%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.5812	58.12%
Acute Oral Toxicity (c)	III	0.7443	74.43%
Estrogen receptor binding	-	0.9566	95.66%
Androgen receptor binding	-	0.7067	70.67%
Thyroid receptor binding	-	0.7180	71.80%
Glucocorticoid receptor binding	-	0.7362	73.62%
Aromatase binding	-	0.6153	61.53%
PPAR gamma	-	0.7689	76.89%
Honey bee toxicity	-	0.9438	94.38%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9397	93.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.26%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.13%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.46%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.84%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.20%	93.65%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.06%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.67%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.06%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.52%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.08%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.46%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21774262
• LOTUS: LTS0229762
• wikiData: Q77493997