Peripentonine C

Details

• Internal ID: e14017b4-f3d4-47ba-8486-e89b6cfa6c73
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: 2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid
• InChI: InChI=1S/C15H28N2O3/c1-2-3-4-8-14(18)16-9-6-11-17-10-5-7-13(17)12-15(19)20/h13H,2-12H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1
• InChI Key: BSDQBQJWQLLFQD-ZDUSSCGKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈N₂O₃
• Molecular Weight: 284.39 g/mol
• Exact Mass: 284.20999276 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• CHEMBL608831
• 2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9066	90.66%
Caco-2	+	0.5497	54.97%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4804	48.04%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.8970	89.70%
OATP1B3 inhibitior	+	0.9331	93.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6406	64.06%
P-glycoprotein inhibitior	-	0.9371	93.71%
P-glycoprotein substrate	+	0.7301	73.01%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6777	67.77%
CYP2D6 substrate	-	0.7056	70.56%
CYP3A4 inhibition	-	0.9393	93.93%
CYP2C9 inhibition	-	0.9159	91.59%
CYP2C19 inhibition	-	0.9243	92.43%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	-	0.8798	87.98%
CYP2C8 inhibition	-	0.8978	89.78%
CYP inhibitory promiscuity	-	0.9834	98.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6410	64.10%
Eye corrosion	-	0.9784	97.84%
Eye irritation	-	0.6961	69.61%
Skin irritation	-	0.8130	81.30%
Skin corrosion	-	0.9220	92.20%
Ames mutagenesis	-	0.8737	87.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4082	40.82%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.5949	59.49%
skin sensitisation	-	0.9224	92.24%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8696	86.96%
Acute Oral Toxicity (c)	III	0.6527	65.27%
Estrogen receptor binding	-	0.5255	52.55%
Androgen receptor binding	-	0.7742	77.42%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5601	56.01%
Aromatase binding	-	0.7376	73.76%
PPAR gamma	-	0.5434	54.34%
Honey bee toxicity	-	0.9743	97.43%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6415	64.15%
Fish aquatic toxicity	+	0.7405	74.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.66%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	93.77%	95.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.13%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.17%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	91.05%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.51%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	90.37%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	90.12%	89.63%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.72%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.54%	95.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.30%	82.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.40%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.90%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.33%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.80%	98.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.15%	95.00%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	85.12%	93.90%
CHEMBL2664	P23526	Adenosylhomocysteinase	84.27%	86.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.09%	93.56%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.95%	96.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.82%	96.03%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	83.80%	98.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.44%	100.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	83.11%	95.34%
CHEMBL1968	P07099	Epoxide hydrolase 1	83.06%	98.57%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.57%	91.81%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.55%	90.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.63%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.15%	90.71%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.98%	96.25%
CHEMBL340	P08684	Cytochrome P450 3A4	80.45%	91.19%

Plants that contains it

• Peripentadenia mearsii

Cross-Links

• PubChem: 24762741
• LOTUS: LTS0105979
• wikiData: Q104945197