Penicipyrone

Details

• Internal ID: 90e462dd-3012-4dec-93ea-db3868908e76
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (3S,6S,7S)-3,12-dimethyl-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
• InChI: InChI=1S/C15H18O4/c1-4-5-10-8-17-15(3)12(10)7-11-13(19-15)6-9(2)18-14(11)16/h4-6,10,12H,7-8H2,1-3H3/b5-4+/t10-,12+,15+/m1/s1
• InChI Key: PTWFCYRSHMFZKL-INMCUFGNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• (3S,6S,7S)-3,12-dimethyl-6-((E)-prop-1-enyl)-2,4,11-trioxatricyclo(7.4.0.03,7)trideca-1(9),12-dien-10-one
• (3S,6S,7S)-3,12-dimethyl-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
• RefChem:171007
• 4-hydroxy-3-((4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl)-6-methyl-1H-pyridin-2-one
• CHEBI:207834

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.6145	61.45%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7261	72.61%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7520	75.20%
P-glycoprotein inhibitior	-	0.8541	85.41%
P-glycoprotein substrate	-	0.6990	69.90%
CYP3A4 substrate	+	0.6125	61.25%
CYP2C9 substrate	+	0.6302	63.02%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	+	0.5634	56.34%
CYP2C9 inhibition	-	0.5525	55.25%
CYP2C19 inhibition	+	0.6046	60.46%
CYP2D6 inhibition	-	0.7983	79.83%
CYP1A2 inhibition	+	0.7709	77.09%
CYP2C8 inhibition	-	0.7753	77.53%
CYP inhibitory promiscuity	+	0.5547	55.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6300	63.00%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.8533	85.33%
Skin irritation	-	0.7240	72.40%
Skin corrosion	-	0.9624	96.24%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6649	66.49%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7133	71.33%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4718	47.18%
Acute Oral Toxicity (c)	III	0.4156	41.56%
Estrogen receptor binding	+	0.7119	71.19%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5710	57.10%
Glucocorticoid receptor binding	+	0.6255	62.55%
Aromatase binding	-	0.6507	65.07%
PPAR gamma	+	0.5316	53.16%
Honey bee toxicity	-	0.6576	65.76%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9958	99.58%

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	96.82%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	96.10%	94.80%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.79%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.36%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.51%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.72%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.39%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.87%	85.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.88%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.88%	85.30%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.73%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.65%	89.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44474405
• LOTUS: LTS0211085
• wikiData: Q77516783