Penipyridone B

Details

• Internal ID: 76cff2b2-c4e2-4643-926c-5cbb62fb627c
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: methyl 6-[(S)-hydroxy(phenyl)methyl]-4-oxo-1H-pyridine-3-carboxylate
• SMILES (Canonical): COC(=O)C1=CNC(=CC1=O)C(C2=CC=CC=C2)O
• SMILES (Isomeric): COC(=O)C1=CNC(=CC1=O)[C@H](C2=CC=CC=C2)O
• InChI: InChI=1S/C14H13NO4/c1-19-14(18)10-8-15-11(7-12(10)16)13(17)9-5-3-2-4-6-9/h2-8,13,17H,1H3,(H,15,16)/t13-/m0/s1
• InChI Key: QDYHUYQVPSMWIF-ZDUSSCGKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₃NO₄
• Molecular Weight: 259.26 g/mol
• Exact Mass: 259.08445790 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL3949431

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9114	91.14%
Caco-2	+	0.5671	56.71%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8068	80.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9243	92.43%
OATP1B3 inhibitior	+	0.9629	96.29%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8690	86.90%
P-glycoprotein inhibitior	-	0.8097	80.97%
P-glycoprotein substrate	-	0.7920	79.20%
CYP3A4 substrate	-	0.5575	55.75%
CYP2C9 substrate	-	0.5841	58.41%
CYP2D6 substrate	-	0.8568	85.68%
CYP3A4 inhibition	-	0.9330	93.30%
CYP2C9 inhibition	-	0.8992	89.92%
CYP2C19 inhibition	-	0.9432	94.32%
CYP2D6 inhibition	-	0.9068	90.68%
CYP1A2 inhibition	-	0.8240	82.40%
CYP2C8 inhibition	-	0.8271	82.71%
CYP inhibitory promiscuity	-	0.9006	90.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9037	90.37%
Carcinogenicity (trinary)	Non-required	0.6992	69.92%
Eye corrosion	-	0.9954	99.54%
Eye irritation	-	0.8462	84.62%
Skin irritation	-	0.8593	85.93%
Skin corrosion	-	0.9622	96.22%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6987	69.87%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.9591	95.91%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7351	73.51%
Acute Oral Toxicity (c)	III	0.6157	61.57%
Estrogen receptor binding	+	0.7179	71.79%
Androgen receptor binding	+	0.5191	51.91%
Thyroid receptor binding	+	0.5178	51.78%
Glucocorticoid receptor binding	-	0.5235	52.35%
Aromatase binding	+	0.6954	69.54%
PPAR gamma	+	0.5437	54.37%
Honey bee toxicity	-	0.8900	89.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.3651	36.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.72%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.75%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.15%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.08%	96.09%
CHEMBL2535	P11166	Glucose transporter	94.01%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.52%	94.45%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.30%	92.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.48%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.09%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.65%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.58%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.12%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 134147775
• LOTUS: LTS0129421
• wikiData: Q105219034