Pyrenocine I

Details

• Internal ID: c204672d-66fd-4be5-8a64-c7d5fe2545af
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5-[(E)-3-hydroxybut-1-enyl]-4-methoxy-6-methylpyran-2-one
• InChI: InChI=1S/C11H14O4/c1-7(12)4-5-9-8(2)15-11(13)6-10(9)14-3/h4-7,12H,1-3H3/b5-4+
• InChI Key: PQGNXUDEWINQQV-SNAWJCMRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9641	96.41%
Caco-2	+	0.5922	59.22%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8008	80.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9334	93.34%
OATP1B3 inhibitior	+	0.9800	98.00%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8400	84.00%
P-glycoprotein inhibitior	-	0.9395	93.95%
P-glycoprotein substrate	-	0.9397	93.97%
CYP3A4 substrate	-	0.6168	61.68%
CYP2C9 substrate	-	0.6162	61.62%
CYP2D6 substrate	-	0.8551	85.51%
CYP3A4 inhibition	-	0.8388	83.88%
CYP2C9 inhibition	-	0.9781	97.81%
CYP2C19 inhibition	-	0.8220	82.20%
CYP2D6 inhibition	-	0.9507	95.07%
CYP1A2 inhibition	-	0.8876	88.76%
CYP2C8 inhibition	-	0.9088	90.88%
CYP inhibitory promiscuity	-	0.6815	68.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8367	83.67%
Carcinogenicity (trinary)	Non-required	0.5471	54.71%
Eye corrosion	-	0.8495	84.95%
Eye irritation	+	0.5548	55.48%
Skin irritation	-	0.5740	57.40%
Skin corrosion	-	0.9832	98.32%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6901	69.01%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.9126	91.26%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7298	72.98%
Acute Oral Toxicity (c)	II	0.6423	64.23%
Estrogen receptor binding	-	0.7593	75.93%
Androgen receptor binding	-	0.5600	56.00%
Thyroid receptor binding	-	0.7548	75.48%
Glucocorticoid receptor binding	-	0.5964	59.64%
Aromatase binding	-	0.7989	79.89%
PPAR gamma	-	0.6033	60.33%
Honey bee toxicity	-	0.8833	88.33%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.8832	88.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.09%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.93%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.91%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.99%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	89.34%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.08%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.46%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.19%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	85.22%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.76%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.61%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.88%	96.09%
CHEMBL2535	P11166	Glucose transporter	81.66%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.52%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49780759
• LOTUS: LTS0021331
• wikiData: Q77379949