Legionaminic acid

Details

• Internal ID: ba495a15-f897-422e-9188-de5eccd62ab4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Pyranoid amino acids and derivatives
• IUPAC Name: (2S,4S,5R,6S)-5-amino-6-[(1R,2R)-1-amino-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC(C(C1C(C(CC(O1)(C(=O)O)O)O)N)N)O
• SMILES (Isomeric): C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)O)O)O)N)N)O
• InChI: InChI=1S/C9H18N2O6/c1-3(12)5(10)7-6(11)4(13)2-9(16,17-7)8(14)15/h3-7,12-13,16H,2,10-11H2,1H3,(H,14,15)/t3-,4+,5-,6-,7+,9+/m1/s1
• InChI Key: ZFZFJUIKYIVPNP-OWTNSLFHSA-N
• Popularity: 34 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈N₂O₆
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.11648630 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: -5.20

Synonyms

• Leg
• Legionaminic acid
• CHEBI:68676
• 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid
• (6S)-5-amino-6-[(1R,2R)-1-amino-2-hydroxypropyl]-3,5-dideoxy-alpha-L-threo-hex-2-ulopyranosonate
• Q27137101
• 5,7-Diamino-3,5,7,9-Tetradeoxy-D-glycero-D-galacto-non-2-ulopyranosonic Acid

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
CHEMBL4040	P28482	MAP kinase ERK2	98.09%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.21%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.73%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	95.37%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.19%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.43%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.66%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.45%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.63%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.83%	96.47%
CHEMBL2581	P07339	Cathepsin D	82.82%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	82.69%	98.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.92%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.37%	89.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.46%	92.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.02%	90.71%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 70678967
• LOTUS: LTS0024272
• wikiData: Q105380987