Penicidone D

Details

• Internal ID: 2011d522-4f1a-4631-83ed-cfb3b9e50ba5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones
• IUPAC Name: methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(E)-prop-1-enyl]-1H-pyridine-3-carbonyl]benzoate
• InChI: InChI=1S/C20H21NO7/c1-6-7-14-19(27-4)18(23)13(10-21-14)17(22)16-12(20(24)28-5)8-11(25-2)9-15(16)26-3/h6-10H,1-5H3,(H,21,23)/b7-6+
• InChI Key: QBVKMDADEIDLEW-VOTSOKGWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁NO₇
• Molecular Weight: 387.40 g/mol
• Exact Mass: 387.13180201 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• Penicidone D
• BDBM50104670

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9766	97.66%
Caco-2	+	0.7992	79.92%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6129	61.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8743	87.43%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7777	77.77%
P-glycoprotein inhibitior	+	0.8171	81.71%
P-glycoprotein substrate	-	0.6835	68.35%
CYP3A4 substrate	+	0.5441	54.41%
CYP2C9 substrate	-	0.7835	78.35%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.5279	52.79%
CYP2C9 inhibition	-	0.9194	91.94%
CYP2C19 inhibition	-	0.7717	77.17%
CYP2D6 inhibition	-	0.8624	86.24%
CYP1A2 inhibition	-	0.5416	54.16%
CYP2C8 inhibition	+	0.5872	58.72%
CYP inhibitory promiscuity	+	0.6424	64.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4955	49.55%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.8161	81.61%
Skin irritation	-	0.8806	88.06%
Skin corrosion	-	0.9733	97.33%
Ames mutagenesis	-	0.5578	55.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6729	67.29%
Micronuclear	+	0.7033	70.33%
Hepatotoxicity	+	0.5492	54.92%
skin sensitisation	-	0.9471	94.71%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6448	64.48%
Acute Oral Toxicity (c)	III	0.5913	59.13%
Estrogen receptor binding	+	0.8192	81.92%
Androgen receptor binding	-	0.5884	58.84%
Thyroid receptor binding	+	0.6932	69.32%
Glucocorticoid receptor binding	+	0.7565	75.65%
Aromatase binding	-	0.6813	68.13%
PPAR gamma	+	0.6905	69.05%
Honey bee toxicity	-	0.8702	87.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8369	83.69%

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	95.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.72%	90.00%
CHEMBL2535	P11166	Glucose transporter	91.43%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.24%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.21%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.20%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.47%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.86%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.25%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.27%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.58%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.15%	99.17%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.82%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.11%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122182015
• LOTUS: LTS0014047
• wikiData: Q75067191