Penicipyranone

Details

• Internal ID: 6e02e0ee-0eda-49b4-8c1a-b3b628f241c1
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 6-ethyl-3-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-2H-pyran-4-one
• SMILES (Canonical): CCC1=C(C(=O)C(C(O1)C)(C)O)CO
• SMILES (Isomeric): CCC1=C(C(=O)C(C(O1)C)(C)O)CO
• InChI: InChI=1S/C10H16O4/c1-4-8-7(5-11)9(12)10(3,13)6(2)14-8/h6,11,13H,4-5H2,1-3H3
• InChI Key: HKKSFASXHWFMMU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₄
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.38
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8819	88.19%
Caco-2	+	0.6473	64.73%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7982	79.82%
OATP2B1 inhibitior	-	0.8431	84.31%
OATP1B1 inhibitior	+	0.9239	92.39%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8908	89.08%
P-glycoprotein inhibitior	-	0.9515	95.15%
P-glycoprotein substrate	-	0.9166	91.66%
CYP3A4 substrate	-	0.5592	55.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8565	85.65%
CYP3A4 inhibition	-	0.7041	70.41%
CYP2C9 inhibition	-	0.8487	84.87%
CYP2C19 inhibition	-	0.7191	71.91%
CYP2D6 inhibition	-	0.9161	91.61%
CYP1A2 inhibition	-	0.8001	80.01%
CYP2C8 inhibition	-	0.9738	97.38%
CYP inhibitory promiscuity	-	0.7508	75.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5782	57.82%
Eye corrosion	-	0.9814	98.14%
Eye irritation	+	0.6715	67.15%
Skin irritation	-	0.7055	70.55%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6043	60.43%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6210	62.10%
skin sensitisation	-	0.7365	73.65%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6609	66.09%
Acute Oral Toxicity (c)	III	0.6923	69.23%
Estrogen receptor binding	-	0.7242	72.42%
Androgen receptor binding	-	0.8154	81.54%
Thyroid receptor binding	-	0.6684	66.84%
Glucocorticoid receptor binding	-	0.7592	75.92%
Aromatase binding	-	0.6766	67.66%
PPAR gamma	-	0.6500	65.00%
Honey bee toxicity	-	0.8281	82.81%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.4586	45.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.10%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.25%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.07%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.15%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.93%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46849199
• LOTUS: LTS0207595
• wikiData: Q77368863