Epi-Leucinopine

Details

• Internal ID: 9ed75c4d-0fff-470e-8312-f3ce2ae05e62
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives
• IUPAC Name: (2R)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]pentanedioic acid
• SMILES (Canonical): CC(C)CC(C(=O)O)NC(CCC(=O)O)C(=O)O
• SMILES (Isomeric): CC(C)C[C@@H](C(=O)O)N[C@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C11H19NO6/c1-6(2)5-8(11(17)18)12-7(10(15)16)3-4-9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8+/m1/s1
• InChI Key: RMVYFKFMCYZXTA-SFYZADRCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉NO₆
• Molecular Weight: 261.27 g/mol
• Exact Mass: 261.12123733 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8351	83.51%
Caco-2	-	0.6635	66.35%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7055	70.55%
OATP2B1 inhibitior	-	0.8436	84.36%
OATP1B1 inhibitior	+	0.9299	92.99%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9597	95.97%
P-glycoprotein inhibitior	-	0.9363	93.63%
P-glycoprotein substrate	-	0.8758	87.58%
CYP3A4 substrate	-	0.6294	62.94%
CYP2C9 substrate	+	0.6453	64.53%
CYP2D6 substrate	-	0.7789	77.89%
CYP3A4 inhibition	-	0.9658	96.58%
CYP2C9 inhibition	-	0.9428	94.28%
CYP2C19 inhibition	-	0.9624	96.24%
CYP2D6 inhibition	-	0.9527	95.27%
CYP1A2 inhibition	-	0.9070	90.70%
CYP2C8 inhibition	-	0.9943	99.43%
CYP inhibitory promiscuity	-	0.9925	99.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.7502	75.02%
Eye corrosion	-	0.9482	94.82%
Eye irritation	-	0.6211	62.11%
Skin irritation	-	0.8744	87.44%
Skin corrosion	-	0.6190	61.90%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7643	76.43%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6001	60.01%
skin sensitisation	-	0.9345	93.45%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.6681	66.81%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7658	76.58%
Acute Oral Toxicity (c)	III	0.5835	58.35%
Estrogen receptor binding	-	0.7462	74.62%
Androgen receptor binding	-	0.6933	69.33%
Thyroid receptor binding	-	0.6690	66.90%
Glucocorticoid receptor binding	-	0.7345	73.45%
Aromatase binding	-	0.7316	73.16%
PPAR gamma	-	0.6280	62.80%
Honey bee toxicity	-	0.9566	95.66%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.4045	40.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.91%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.64%	93.56%
CHEMBL268	P43235	Cathepsin K	91.75%	96.85%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.08%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.44%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.03%	96.47%
CHEMBL3837	P07711	Cathepsin L	85.68%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.21%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.41%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.06%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	81.76%	90.20%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.34%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.65%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15284429
• LOTUS: LTS0170342
• wikiData: Q77375721