Penicillatide A

Details

• Internal ID: 1e57948a-9f8b-4e12-9603-a8be660d7620
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
• IUPAC Name: N-[(2S)-4-methyl-1-oxo-1-(2-oxopyrrolidin-1-yl)pentan-2-yl]formamide
• InChI: InChI=1S/C11H18N2O3/c1-8(2)6-9(12-7-14)11(16)13-5-3-4-10(13)15/h7-9H,3-6H2,1-2H3,(H,12,14)/t9-/m0/s1
• InChI Key: RJUBCHXDUMKQQH-VIFPVBQESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈N₂O₃
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.13174244 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.30
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9606	96.06%
Caco-2	+	0.5495	54.95%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6415	64.15%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9158	91.58%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8823	88.23%
P-glycoprotein inhibitior	-	0.9584	95.84%
P-glycoprotein substrate	-	0.6170	61.70%
CYP3A4 substrate	-	0.5429	54.29%
CYP2C9 substrate	-	0.6180	61.80%
CYP2D6 substrate	-	0.8442	84.42%
CYP3A4 inhibition	-	0.9758	97.58%
CYP2C9 inhibition	-	0.8416	84.16%
CYP2C19 inhibition	-	0.8060	80.60%
CYP2D6 inhibition	-	0.9515	95.15%
CYP1A2 inhibition	-	0.9593	95.93%
CYP2C8 inhibition	-	0.9866	98.66%
CYP inhibitory promiscuity	-	0.9469	94.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6423	64.23%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.9683	96.83%
Skin irritation	-	0.7819	78.19%
Skin corrosion	-	0.8545	85.45%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7479	74.79%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5908	59.08%
skin sensitisation	-	0.9356	93.56%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5980	59.80%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6720	67.20%
Acute Oral Toxicity (c)	III	0.7485	74.85%
Estrogen receptor binding	-	0.7799	77.99%
Androgen receptor binding	-	0.7336	73.36%
Thyroid receptor binding	-	0.5413	54.13%
Glucocorticoid receptor binding	-	0.6672	66.72%
Aromatase binding	-	0.7391	73.91%
PPAR gamma	-	0.6499	64.99%
Honey bee toxicity	-	0.9707	97.07%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.5655	56.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.38%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.93%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.47%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	88.46%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.33%	85.14%
CHEMBL268	P43235	Cathepsin K	86.46%	96.85%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.42%	98.33%
CHEMBL3837	P07711	Cathepsin L	86.38%	96.61%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.13%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.37%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.36%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.20%	94.33%
CHEMBL230	P35354	Cyclooxygenase-2	80.88%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684109
• LOTUS: LTS0127386
• wikiData: Q105237773