Saccharomonopyrone A

Details

• Internal ID: 7bbf1222-d9ef-42a8-a506-2b58ed4213cb
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-(2-butoxyethyl)-4-hydroxy-3,5-dimethylpyran-2-one
• InChI: InChI=1S/C13H20O4/c1-4-5-7-16-8-6-11-9(2)12(14)10(3)13(15)17-11/h14H,4-8H2,1-3H3
• InChI Key: OUSOKEPTNQNUKJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₄
• Molecular Weight: 240.29 g/mol
• Exact Mass: 240.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9502	95.02%
Caco-2	+	0.8223	82.23%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8153	81.53%
OATP2B1 inhibitior	-	0.8489	84.89%
OATP1B1 inhibitior	+	0.7728	77.28%
OATP1B3 inhibitior	+	0.9086	90.86%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6637	66.37%
P-glycoprotein inhibitior	-	0.8841	88.41%
P-glycoprotein substrate	-	0.8492	84.92%
CYP3A4 substrate	+	0.5613	56.13%
CYP2C9 substrate	+	0.6812	68.12%
CYP2D6 substrate	-	0.8719	87.19%
CYP3A4 inhibition	-	0.5967	59.67%
CYP2C9 inhibition	-	0.7764	77.64%
CYP2C19 inhibition	+	0.5981	59.81%
CYP2D6 inhibition	-	0.8836	88.36%
CYP1A2 inhibition	-	0.5963	59.63%
CYP2C8 inhibition	-	0.7159	71.59%
CYP inhibitory promiscuity	-	0.8284	82.84%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6609	66.09%
Eye corrosion	-	0.9882	98.82%
Eye irritation	+	0.7824	78.24%
Skin irritation	-	0.8353	83.53%
Skin corrosion	-	0.9818	98.18%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5466	54.66%
skin sensitisation	-	0.7756	77.56%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5938	59.38%
Acute Oral Toxicity (c)	III	0.6609	66.09%
Estrogen receptor binding	+	0.5459	54.59%
Androgen receptor binding	-	0.5602	56.02%
Thyroid receptor binding	-	0.5993	59.93%
Glucocorticoid receptor binding	-	0.6131	61.31%
Aromatase binding	-	0.6036	60.36%
PPAR gamma	+	0.7719	77.19%
Honey bee toxicity	-	0.9779	97.79%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5184	51.84%
Fish aquatic toxicity	+	0.9689	96.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.01%	91.11%
CHEMBL240	Q12809	HERG	94.50%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.14%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	87.82%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	85.60%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.47%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.40%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.62%	99.23%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.42%	83.57%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.40%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.64%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.07%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590517
• LOTUS: LTS0259568
• wikiData: Q104193755