(R)-pyrenocine B

Details

• Internal ID: 9d73eb63-8c0b-46c5-a1a0-580dc7d0f6df
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 5-[(3R)-3-hydroxybutanoyl]-4-methoxy-6-methylpyran-2-one
• InChI: InChI=1S/C11H14O5/c1-6(12)4-8(13)11-7(2)16-10(14)5-9(11)15-3/h5-6,12H,4H2,1-3H3/t6-/m1/s1
• InChI Key: NXDGLHJHHJJTSZ-ZCFIWIBFSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.91
• H-Bond Acceptor: 5
• 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	+	0.9265	92.65%
Caco-2	+	0.6643	66.43%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7809	78.09%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8831	88.31%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8926	89.26%
P-glycoprotein inhibitior	-	0.9423	94.23%
P-glycoprotein substrate	-	0.8479	84.79%
CYP3A4 substrate	-	0.6037	60.37%
CYP2C9 substrate	-	0.5775	57.75%
CYP2D6 substrate	-	0.8413	84.13%
CYP3A4 inhibition	-	0.9531	95.31%
CYP2C9 inhibition	-	0.9424	94.24%
CYP2C19 inhibition	-	0.9150	91.50%
CYP2D6 inhibition	-	0.9221	92.21%
CYP1A2 inhibition	-	0.8292	82.92%
CYP2C8 inhibition	-	0.8958	89.58%
CYP inhibitory promiscuity	-	0.9533	95.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8239	82.39%
Carcinogenicity (trinary)	Non-required	0.7106	71.06%
Eye corrosion	-	0.9552	95.52%
Eye irritation	+	0.5786	57.86%
Skin irritation	-	0.8154	81.54%
Skin corrosion	-	0.9668	96.68%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7271	72.71%
Micronuclear	-	0.5682	56.82%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8454	84.54%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.4938	49.38%
Acute Oral Toxicity (c)	III	0.5221	52.21%
Estrogen receptor binding	-	0.8997	89.97%
Androgen receptor binding	-	0.5289	52.89%
Thyroid receptor binding	-	0.7709	77.09%
Glucocorticoid receptor binding	-	0.7456	74.56%
Aromatase binding	-	0.8598	85.98%
PPAR gamma	-	0.6123	61.23%
Honey bee toxicity	-	0.9475	94.75%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.7592	75.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.25%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.74%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.04%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.30%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.83%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.39%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.13%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.11%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.81%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.57%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.42%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.05%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.78%	95.50%
CHEMBL2535	P11166	Glucose transporter	83.51%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	81.15%	90.20%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.78%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.58%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156581866
• LOTUS: LTS0253884
• wikiData: Q105187108