Gulypyrone A

Details

• Internal ID: 796933e3-dbf0-4a58-acd1-43e6861aebcb
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(3S)-3-hydroxybutan-2-yl]-4-methoxy-5-methylpyran-2-one
• InChI: InChI=1S/C11H16O4/c1-6(8(3)12)11-7(2)9(14-4)5-10(13)15-11/h5-6,8,12H,1-4H3/t6?,8-/m0/s1
• InChI Key: AENOIAKWMWASSC-XDKWHASVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 6-[(2s)2-hydroxy-1-methylpropyl]-4-methoxy-5-methylpyran-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9448	94.48%
Caco-2	+	0.6282	62.82%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8355	83.55%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9228	92.28%
OATP1B3 inhibitior	+	0.9751	97.51%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8680	86.80%
P-glycoprotein inhibitior	-	0.8875	88.75%
P-glycoprotein substrate	-	0.9181	91.81%
CYP3A4 substrate	-	0.6212	62.12%
CYP2C9 substrate	-	0.6050	60.50%
CYP2D6 substrate	-	0.8565	85.65%
CYP3A4 inhibition	-	0.9278	92.78%
CYP2C9 inhibition	-	0.9837	98.37%
CYP2C19 inhibition	-	0.9041	90.41%
CYP2D6 inhibition	-	0.9552	95.52%
CYP1A2 inhibition	-	0.8366	83.66%
CYP2C8 inhibition	-	0.9268	92.68%
CYP inhibitory promiscuity	-	0.8335	83.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8339	83.39%
Carcinogenicity (trinary)	Non-required	0.6923	69.23%
Eye corrosion	-	0.7574	75.74%
Eye irritation	-	0.8527	85.27%
Skin irritation	-	0.5754	57.54%
Skin corrosion	-	0.9833	98.33%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6174	61.74%
Micronuclear	+	0.6259	62.59%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9512	95.12%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.7090	70.90%
Acute Oral Toxicity (c)	II	0.6577	65.77%
Estrogen receptor binding	-	0.8240	82.40%
Androgen receptor binding	-	0.6398	63.98%
Thyroid receptor binding	-	0.5914	59.14%
Glucocorticoid receptor binding	-	0.6815	68.15%
Aromatase binding	-	0.7510	75.10%
PPAR gamma	-	0.6932	69.32%
Honey bee toxicity	-	0.8705	87.05%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.7379	73.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.71%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.98%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.88%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.39%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.29%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.72%	91.11%
CHEMBL2535	P11166	Glucose transporter	86.50%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.99%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.45%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.27%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.88%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.57%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.88%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.89%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.06%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132551967
• LOTUS: LTS0048267
• wikiData: Q75055340