Violapyrone B

Details

• Internal ID: 096d0399-a60c-4407-ad72-1b7d64f6f31a
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3-methyl-6-(5-methylhexyl)pyran-2-one
• InChI: InChI=1S/C13H20O3/c1-9(2)6-4-5-7-11-8-12(14)10(3)13(15)16-11/h8-9,14H,4-7H2,1-3H3
• InChI Key: ATVUDEORTZJYHL-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• Violapyrone B
• CHEMBL3087382

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9698	96.98%
Caco-2	+	0.9526	95.26%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8549	85.49%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9271	92.71%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7789	77.89%
P-glycoprotein inhibitior	-	0.9497	94.97%
P-glycoprotein substrate	-	0.8188	81.88%
CYP3A4 substrate	-	0.5438	54.38%
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	-	0.9391	93.91%
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	+	0.8408	84.08%
Skin irritation	-	0.6189	61.89%
Skin corrosion	-	0.8693	86.93%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5625	56.25%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.6382	63.82%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5022	50.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8032	80.32%
Acute Oral Toxicity (c)	III	0.6565	65.65%
Estrogen receptor binding	-	0.6301	63.01%
Androgen receptor binding	-	0.6075	60.75%
Thyroid receptor binding	-	0.6005	60.05%
Glucocorticoid receptor binding	-	0.5337	53.37%
Aromatase binding	+	0.5204	52.04%
PPAR gamma	+	0.7625	76.25%
Honey bee toxicity	-	0.9750	97.50%
Biodegradation	-	0.5250	52.50%
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	97.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.67%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.06%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.04%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.19%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.14%	99.15%
CHEMBL1907	P15144	Aminopeptidase N	83.84%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.54%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.05%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	81.32%	93.18%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.28%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71607042
• LOTUS: LTS0138775
• wikiData: Q75068600