Penichrypyrone A

Details

• Internal ID: 3cb643d2-5f6c-4cb5-b332-9ec9f0536721
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 3,6-dimethyl-2-[(2S,4S)-4-methylhexan-2-yl]pyran-4-one
• InChI: InChI=1S/C14H22O2/c1-6-9(2)7-10(3)14-12(5)13(15)8-11(4)16-14/h8-10H,6-7H2,1-5H3/t9-,10-/m0/s1
• InChI Key: VYQBNTAGDJBPQX-UWVGGRQHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.9659	96.59%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6863	68.63%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8887	88.87%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7318	73.18%
P-glycoprotein inhibitior	-	0.8520	85.20%
P-glycoprotein substrate	-	0.8646	86.46%
CYP3A4 substrate	-	0.6235	62.35%
CYP2C9 substrate	-	0.5992	59.92%
CYP2D6 substrate	-	0.8271	82.71%
CYP3A4 inhibition	-	0.8930	89.30%
CYP2C9 inhibition	-	0.8159	81.59%
CYP2C19 inhibition	-	0.6383	63.83%
CYP2D6 inhibition	-	0.9033	90.33%
CYP1A2 inhibition	+	0.8570	85.70%
CYP2C8 inhibition	-	0.9543	95.43%
CYP inhibitory promiscuity	-	0.6436	64.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8213	82.13%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.7715	77.15%
Eye irritation	-	0.7950	79.50%
Skin irritation	+	0.5250	52.50%
Skin corrosion	-	0.8396	83.96%
Ames mutagenesis	-	0.7437	74.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6934	69.34%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.7484	74.84%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6314	63.14%
Acute Oral Toxicity (c)	III	0.6610	66.10%
Estrogen receptor binding	-	0.8845	88.45%
Androgen receptor binding	-	0.5241	52.41%
Thyroid receptor binding	-	0.5106	51.06%
Glucocorticoid receptor binding	-	0.8202	82.02%
Aromatase binding	-	0.6626	66.26%
PPAR gamma	+	0.5903	59.03%
Honey bee toxicity	-	0.9516	95.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9006	90.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.32%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.79%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.69%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.72%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.10%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.50%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.01%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.31%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.19%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683516
• LOTUS: LTS0249491
• wikiData: Q105299146