(+)-Penicilliode C

Details

• Internal ID: d67f6df1-2302-4255-b378-c26087461089
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2,3,5-trimethyl-6-[(2R)-3-oxobutan-2-yl]pyran-4-one
• InChI: InChI=1S/C12H16O3/c1-6(9(4)13)12-8(3)11(14)7(2)10(5)15-12/h6H,1-5H3/t6-/m0/s1
• InChI Key: ILSZIMHQQLEQOP-LURJTMIESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9879	98.79%
Caco-2	+	0.7640	76.40%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8542	85.42%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9149	91.49%
OATP1B3 inhibitior	+	0.9873	98.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8514	85.14%
P-glycoprotein inhibitior	-	0.8787	87.87%
P-glycoprotein substrate	-	0.9576	95.76%
CYP3A4 substrate	-	0.6648	66.48%
CYP2C9 substrate	+	0.6091	60.91%
CYP2D6 substrate	-	0.8594	85.94%
CYP3A4 inhibition	-	0.8485	84.85%
CYP2C9 inhibition	-	0.9485	94.85%
CYP2C19 inhibition	-	0.8901	89.01%
CYP2D6 inhibition	-	0.9570	95.70%
CYP1A2 inhibition	+	0.7883	78.83%
CYP2C8 inhibition	-	0.9784	97.84%
CYP inhibitory promiscuity	-	0.8522	85.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8613	86.13%
Carcinogenicity (trinary)	Non-required	0.6830	68.30%
Eye corrosion	+	0.4713	47.13%
Eye irritation	+	0.6473	64.73%
Skin irritation	+	0.6480	64.80%
Skin corrosion	-	0.8334	83.34%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5182	51.82%
Micronuclear	+	0.6959	69.59%
Hepatotoxicity	+	0.7033	70.33%
skin sensitisation	-	0.6512	65.12%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6628	66.28%
Acute Oral Toxicity (c)	III	0.7708	77.08%
Estrogen receptor binding	-	0.6551	65.51%
Androgen receptor binding	-	0.5523	55.23%
Thyroid receptor binding	-	0.6524	65.24%
Glucocorticoid receptor binding	-	0.7907	79.07%
Aromatase binding	-	0.6420	64.20%
PPAR gamma	-	0.8198	81.98%
Honey bee toxicity	-	0.9564	95.64%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.7386	73.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.27%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.24%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.26%	97.21%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.84%	92.29%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.80%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.45%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	81.22%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.01%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.60%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682837
• LOTUS: LTS0096121
• wikiData: Q105115452