Violapyrone G

Details

• Internal ID: 7cb40db7-e332-4689-9db9-cdce9bba782d
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-(5-hydroxy-5-methylhexyl)-4-methoxy-3-methylpyran-2-one
• InChI: InChI=1S/C14H22O4/c1-10-12(17-4)9-11(18-13(10)15)7-5-6-8-14(2,3)16/h9,16H,5-8H2,1-4H3
• InChI Key: IYROPNSRVNRQKE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL3087380

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9613	96.13%
Caco-2	+	0.9076	90.76%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8651	86.51%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.8992	89.92%
OATP1B3 inhibitior	+	0.9040	90.40%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8223	82.23%
P-glycoprotein inhibitior	-	0.8758	87.58%
P-glycoprotein substrate	-	0.7836	78.36%
CYP3A4 substrate	+	0.5146	51.46%
CYP2C9 substrate	-	0.5903	59.03%
CYP2D6 substrate	-	0.8562	85.62%
CYP3A4 inhibition	-	0.6758	67.58%
CYP2C9 inhibition	-	0.5892	58.92%
CYP2C19 inhibition	-	0.7720	77.20%
CYP2D6 inhibition	-	0.9272	92.72%
CYP1A2 inhibition	-	0.6872	68.72%
CYP2C8 inhibition	-	0.6944	69.44%
CYP inhibitory promiscuity	-	0.9254	92.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8615	86.15%
Carcinogenicity (trinary)	Non-required	0.6932	69.32%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.4893	48.93%
Skin irritation	-	0.6987	69.87%
Skin corrosion	-	0.9450	94.50%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4322	43.22%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5508	55.08%
skin sensitisation	-	0.8056	80.56%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8048	80.48%
Acute Oral Toxicity (c)	III	0.5703	57.03%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6630	66.30%
Thyroid receptor binding	+	0.5441	54.41%
Glucocorticoid receptor binding	+	0.5380	53.80%
Aromatase binding	+	0.5571	55.71%
PPAR gamma	+	0.5771	57.71%
Honey bee toxicity	-	0.9190	91.90%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9267	92.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.60%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.58%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.12%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.82%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.96%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.02%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.66%	99.17%
CHEMBL4581	P52732	Kinesin-like protein 1	83.71%	93.18%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.40%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.38%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72947856
• LOTUS: LTS0000278
• wikiData: Q104169263