Violapyrone H

Details

• Internal ID: 3de7c1ec-5651-4a62-9061-60fe214b6849
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3-methyl-6-(6-methylheptyl)pyran-2-one
• InChI: InChI=1S/C14H22O3/c1-10(2)7-5-4-6-8-12-9-13(15)11(3)14(16)17-12/h9-10,15H,4-8H2,1-3H3
• InChI Key: XBXAMVSAUCSTBI-UHFFFAOYSA-N
• Popularity: 3 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: 4.10
• Atomic LogP (AlogP): 3.41
• H-Bond Acceptor: 3
• 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	+	0.9734	97.34%
Caco-2	+	0.8759	87.59%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8370	83.70%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9346	93.46%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6998	69.98%
P-glycoprotein inhibitior	-	0.9137	91.37%
P-glycoprotein substrate	-	0.8066	80.66%
CYP3A4 substrate	-	0.5277	52.77%
CYP2C9 substrate	+	0.7396	73.96%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.7426	74.26%
CYP2C9 inhibition	-	0.6766	67.66%
CYP2C19 inhibition	-	0.6299	62.99%
CYP2D6 inhibition	-	0.8985	89.85%
CYP1A2 inhibition	-	0.6231	62.31%
CYP2C8 inhibition	-	0.9300	93.00%
CYP inhibitory promiscuity	-	0.9079	90.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8626	86.26%
Carcinogenicity (trinary)	Non-required	0.7537	75.37%
Eye corrosion	-	0.9682	96.82%
Eye irritation	+	0.7506	75.06%
Skin irritation	-	0.6711	67.11%
Skin corrosion	-	0.9009	90.09%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4800	48.00%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5316	53.16%
skin sensitisation	-	0.6693	66.93%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5245	52.45%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8012	80.12%
Acute Oral Toxicity (c)	III	0.6130	61.30%
Estrogen receptor binding	-	0.5681	56.81%
Androgen receptor binding	-	0.5834	58.34%
Thyroid receptor binding	-	0.5616	56.16%
Glucocorticoid receptor binding	-	0.6070	60.70%
Aromatase binding	-	0.6622	66.22%
PPAR gamma	+	0.7688	76.88%
Honey bee toxicity	-	0.9747	97.47%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5463	54.63%
Fish aquatic toxicity	+	0.9782	97.82%

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	97.19%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.10%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.04%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.23%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	83.84%	93.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.54%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.65%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.05%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	81.32%	93.18%
CHEMBL1937	Q92769	Histone deacetylase 2	81.26%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.39%	99.15%
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: 139588510
• LOTUS: LTS0092783
• wikiData: Q104200828