Prolipyrone A

Details

• Internal ID: 356bce5e-d319-446e-8a75-54d0c7d2a3b7
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(2R)-hexan-2-yl]-4-hydroxy-3-methylpyran-2-one
• InChI: InChI=1S/C12H18O3/c1-4-5-6-8(2)11-7-10(13)9(3)12(14)15-11/h7-8,13H,4-6H2,1-3H3/t8-/m1/s1
• InChI Key: IXMZLKVRKWCDOB-MRVPVSSYSA-N
• Popularity: 2 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: 3.10
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9864	98.64%
Caco-2	+	0.9149	91.49%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7247	72.47%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9036	90.36%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8561	85.61%
P-glycoprotein inhibitior	-	0.9288	92.88%
P-glycoprotein substrate	-	0.8774	87.74%
CYP3A4 substrate	-	0.6297	62.97%
CYP2C9 substrate	+	0.7396	73.96%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.9250	92.50%
CYP2C9 inhibition	-	0.7295	72.95%
CYP2C19 inhibition	-	0.7165	71.65%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.5363	53.63%
CYP2C8 inhibition	-	0.9485	94.85%
CYP inhibitory promiscuity	-	0.8692	86.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8515	85.15%
Carcinogenicity (trinary)	Non-required	0.7018	70.18%
Eye corrosion	-	0.9274	92.74%
Eye irritation	-	0.5714	57.14%
Skin irritation	-	0.5227	52.27%
Skin corrosion	-	0.7836	78.36%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5898	58.98%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	-	0.5476	54.76%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6466	64.66%
Acute Oral Toxicity (c)	III	0.6292	62.92%
Estrogen receptor binding	-	0.8158	81.58%
Androgen receptor binding	-	0.5102	51.02%
Thyroid receptor binding	-	0.5420	54.20%
Glucocorticoid receptor binding	-	0.6823	68.23%
Aromatase binding	-	0.7817	78.17%
PPAR gamma	+	0.5468	54.68%
Honey bee toxicity	-	0.9923	99.23%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9450	94.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.18%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.49%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.23%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.56%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.33%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.53%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	86.21%	93.31%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.23%	93.65%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.07%	97.21%
CHEMBL4581	P52732	Kinesin-like protein 1	80.90%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.65%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.56%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587279
• LOTUS: LTS0164791
• wikiData: Q77561919