Valinopine

Details

• Internal ID: 7b4fb33f-4257-4cf4-8d4a-b8e8ec18bb64
• 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-2-methylpropyl]amino]pentanedioic acid
• SMILES (Canonical): CC(C)C(C(=O)O)NC(CCC(=O)O)C(=O)O
• SMILES (Isomeric): CC(C)[C@@H](C(=O)O)N[C@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C10H17NO6/c1-5(2)8(10(16)17)11-6(9(14)15)3-4-7(12)13/h5-6,8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,8+/m1/s1
• InChI Key: OEZFTGUQNATVAL-SVRRBLITSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇NO₆
• Molecular Weight: 247.24 g/mol
• Exact Mass: 247.10558726 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): 0.00
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

• ((S)-1-Carboxy-2-methylpropyl)-D-glutamic acid
• 159650-14-3
• CHEBI:168005
• C19976
• (2R)-2-[[(1S)-1-carboxy-2-methylpropyl]amino]pentanedioic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7680	76.80%
Caco-2	-	0.7902	79.02%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7054	70.54%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9181	91.81%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9924	99.24%
P-glycoprotein inhibitior	-	0.9665	96.65%
P-glycoprotein substrate	-	0.9273	92.73%
CYP3A4 substrate	-	0.6511	65.11%
CYP2C9 substrate	+	0.6453	64.53%
CYP2D6 substrate	-	0.7789	77.89%
CYP3A4 inhibition	-	0.9621	96.21%
CYP2C9 inhibition	-	0.9596	95.96%
CYP2C19 inhibition	-	0.9736	97.36%
CYP2D6 inhibition	-	0.9640	96.40%
CYP1A2 inhibition	-	0.9027	90.27%
CYP2C8 inhibition	-	0.9961	99.61%
CYP inhibitory promiscuity	-	0.9924	99.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.7594	75.94%
Eye corrosion	-	0.9608	96.08%
Eye irritation	-	0.7401	74.01%
Skin irritation	-	0.8670	86.70%
Skin corrosion	+	0.7775	77.75%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6541	65.41%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5055	50.55%
skin sensitisation	-	0.9495	94.95%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.7014	70.14%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6948	69.48%
Acute Oral Toxicity (c)	III	0.5289	52.89%
Estrogen receptor binding	-	0.6853	68.53%
Androgen receptor binding	-	0.7818	78.18%
Thyroid receptor binding	-	0.7145	71.45%
Glucocorticoid receptor binding	-	0.4869	48.69%
Aromatase binding	-	0.8636	86.36%
PPAR gamma	-	0.9431	94.31%
Honey bee toxicity	-	0.9625	96.25%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.7653	76.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.15%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.37%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.41%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.75%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	89.98%	83.82%
CHEMBL3776	Q14790	Caspase-8	88.87%	97.06%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.58%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.97%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.21%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.00%	96.00%
CHEMBL3308	P55212	Caspase-6	80.50%	97.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15284427
• LOTUS: LTS0094226
• wikiData: Q105190704