(2R)-2-[(4R)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-6-hydroxy-6-methylheptanoic acid

Details

• Internal ID: 9ee1f896-f3d5-4f6c-8a04-b3e59ca9080f
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (2R)-2-[(4R)-2-amino-4,5-dihydro-1H-imidazol-4-yl]-6-hydroxy-6-methylheptanoic acid
• SMILES (Canonical): CC(C)(CCCC(C1CNC(=N1)N)C(=O)O)O
• SMILES (Isomeric): CC(C)(CCC[C@H]([C@@H]1CNC(=N1)N)C(=O)O)O
• InChI: InChI=1S/C11H21N3O3/c1-11(2,17)5-3-4-7(9(15)16)8-6-13-10(12)14-8/h7-8,17H,3-6H2,1-2H3,(H,15,16)(H3,12,13,14)/t7-,8+/m1/s1
• InChI Key: GBSCWVANWSJNOB-SFYZADRCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁N₃O₃
• Molecular Weight: 243.30 g/mol
• Exact Mass: 243.15829154 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: -0.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.37%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.69%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.73%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.33%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.61%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.31%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.61%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.82%	94.45%
CHEMBL3384	Q16512	Protein kinase N1	81.80%	80.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.99%	100.00%

Plants that contains it

• Plumbago zeylanica

Cross-Links

• PubChem: 136219284
• LOTUS: LTS0071618
• wikiData: Q105006057