Penicillatide B

Details

• Internal ID: 2d39d362-d643-4e9e-9e7f-48cb8beec520
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,8aR)-3-benzyl-3-hydroxy-6,7,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
• InChI: InChI=1S/C14H16N2O3/c17-12-11-7-4-8-16(11)13(18)14(19,15-12)9-10-5-2-1-3-6-10/h1-3,5-6,11,19H,4,7-9H2,(H,15,17)/t11-,14+/m1/s1
• InChI Key: VXNIFVLSWOZUNG-RISCZKNCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆N₂O₃
• Molecular Weight: 260.29 g/mol
• Exact Mass: 260.11609238 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.04
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8961	89.61%
Caco-2	+	0.6984	69.84%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8407	84.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9372	93.72%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7314	73.14%
BSEP inhibitior	-	0.8094	80.94%
P-glycoprotein inhibitior	-	0.9618	96.18%
P-glycoprotein substrate	-	0.7180	71.80%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.7833	78.33%
CYP3A4 inhibition	-	0.9337	93.37%
CYP2C9 inhibition	-	0.8940	89.40%
CYP2C19 inhibition	-	0.8396	83.96%
CYP2D6 inhibition	-	0.7930	79.30%
CYP1A2 inhibition	-	0.9234	92.34%
CYP2C8 inhibition	-	0.8954	89.54%
CYP inhibitory promiscuity	-	0.9136	91.36%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6311	63.11%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9977	99.77%
Skin irritation	-	0.7714	77.14%
Skin corrosion	-	0.9327	93.27%
Ames mutagenesis	-	0.8054	80.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6165	61.65%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	+	0.6458	64.58%
skin sensitisation	-	0.8901	89.01%
Respiratory toxicity	+	0.9444	94.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.5819	58.19%
Acute Oral Toxicity (c)	III	0.5833	58.33%
Estrogen receptor binding	-	0.7446	74.46%
Androgen receptor binding	+	0.6094	60.94%
Thyroid receptor binding	-	0.7784	77.84%
Glucocorticoid receptor binding	-	0.6325	63.25%
Aromatase binding	+	0.6099	60.99%
PPAR gamma	-	0.6722	67.22%
Honey bee toxicity	-	0.9406	94.06%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.6998	69.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.14%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	92.02%	97.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.87%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.57%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.54%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.95%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	86.88%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.70%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.20%	94.45%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.92%	92.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.81%	93.03%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.44%	96.25%
CHEMBL4208	P20618	Proteasome component C5	80.71%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684110
• LOTUS: LTS0034693
• wikiData: Q105298607