Leptazoline C

Details

• Internal ID: a8924aad-4fbb-4e06-9ffd-2dfcd0b10c04
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: (3R)-3-hydroxy-3-[(4S,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid
• SMILES (Canonical): CC1C(N=C(O1)C2=CC=CC=C2O)C(CC(=O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H](N=C(O1)C2=CC=CC=C2O)[C@@H](CC(=O)O)O
• InChI: InChI=1S/C13H15NO5/c1-7-12(10(16)6-11(17)18)14-13(19-7)8-4-2-3-5-9(8)15/h2-5,7,10,12,15-16H,6H2,1H3,(H,17,18)/t7-,10+,12+/m0/s1
• InChI Key: HYNVCGWXNJDHLB-HNBZJPLGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₅NO₅
• Molecular Weight: 265.26 g/mol
• Exact Mass: 265.09502258 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 0.40

Synonyms

• DTXSID401019107
• (3R)-3-hydroxy-3-[(4S,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid
• (3R)-3-Hydroxy-3-((4S,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl)propanoate
• (3R)-3-hydroxy-3-((4S,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl)propanoic acid
• (3R)-3-Hydroxy-3-[(4S,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]propanoate
• RefChem:152830
• DTXCID901477110
• NOCAS_1019107
• CHEBI:210164
• DB15553

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
CHEMBL2581	P07339	Cathepsin D	96.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.30%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.18%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.11%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.54%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.09%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	80.17%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145994625
• LOTUS: LTS0027139
• wikiData: Q70766800