Saccharomonopyrone B

Details

• Internal ID: 07603e49-b4c2-4e03-917a-814c52e9b969
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3,5-dimethyl-6-(5-methylhexyl)pyran-2-one
• InChI: InChI=1S/C14H22O3/c1-9(2)7-5-6-8-12-10(3)13(15)11(4)14(16)17-12/h9,15H,5-8H2,1-4H3
• InChI Key: NMVMDDZSBVHKAO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₃
• Molecular Weight: 238.32 g/mol
• Exact Mass: 238.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9698	96.98%
Caco-2	+	0.8924	89.24%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8549	85.49%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.8789	87.89%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7587	75.87%
P-glycoprotein inhibitior	-	0.8252	82.52%
P-glycoprotein substrate	-	0.7654	76.54%
CYP3A4 substrate	+	0.5066	50.66%
CYP2C9 substrate	+	0.7396	73.96%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.7898	78.98%
CYP2C9 inhibition	-	0.6110	61.10%
CYP2C19 inhibition	-	0.6919	69.19%
CYP2D6 inhibition	-	0.8714	87.14%
CYP1A2 inhibition	-	0.5828	58.28%
CYP2C8 inhibition	-	0.9388	93.88%
CYP inhibitory promiscuity	-	0.8907	89.07%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8626	86.26%
Carcinogenicity (trinary)	Non-required	0.7208	72.08%
Eye corrosion	-	0.9634	96.34%
Eye irritation	+	0.7955	79.55%
Skin irritation	-	0.6189	61.89%
Skin corrosion	-	0.8693	86.93%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5760	57.60%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.6382	63.82%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5022	50.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8279	82.79%
Acute Oral Toxicity (c)	III	0.6565	65.65%
Estrogen receptor binding	-	0.5889	58.89%
Androgen receptor binding	-	0.5899	58.99%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6185	61.85%
Aromatase binding	-	0.4851	48.51%
PPAR gamma	+	0.8230	82.30%
Honey bee toxicity	-	0.9686	96.86%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9571	95.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.06%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.90%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	90.75%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.09%	83.57%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.33%	89.34%
CHEMBL1907	P15144	Aminopeptidase N	85.64%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.63%	93.56%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	84.96%	95.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.94%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.03%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590518
• LOTUS: LTS0126878
• wikiData: Q104172646