(2S,3R)-N-[(2R)-1-[[(2S)-1-[[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-2-[[(3R)-3-hydroxy-4-[(4R,5S)-4-(hydroxymethyl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]butanoyl]amino]butanamide

Details

• Internal ID: 22ea0cd8-9062-4427-91e5-e1753279b873
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S,3R)-N-[(2R)-1-[[(2S)-1-[[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-2-[[(3R)-3-hydroxy-4-[(4R,5S)-4-(hydroxymethyl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]butanoyl]amino]butanamide
• SMILES (Canonical): CC(C(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC1CC2=CC(=C(C=C2[N+](C1)(C)C)O)O)NC(=O)CC(CC3C(N=C(O3)C4=CC=CC=C4O)CO)O)O
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CC2=CC(=C(C=C2[N+](C1)(C)C)O)O)NC(=O)C[C@@H](C[C@H]3[C@H](N=C(O3)C4=CC=CC=C4O)CO)O)O
• InChI: InChI=1S/C35H48N6O13/c1-17(45)31(40-30(50)11-20(46)10-29-22(14-42)39-35(54-29)21-6-4-5-7-26(21)47)34(53)38-24(16-44)33(52)37-23(15-43)32(51)36-19-8-18-9-27(48)28(49)12-25(18)41(2,3)13-19/h4-7,9,12,17,19-20,22-24,29,31,42-46H,8,10-11,13-16H2,1-3H3,(H6-,36,37,38,39,40,47,48,49,50,51,52,53)/p+1/t17-,19+,20-,22-,23+,24-,29+,31+/m1/s1
• InChI Key: BXTHEZGZPKLTGV-HLFVBZPGSA-O
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₉N₆O₁₃+
• Molecular Weight: 761.80 g/mol
• Exact Mass: 761.33576064 g/mol
• Topological Polar Surface Area (TPSA): 300.00 Ų
• XlogP: -2.40

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
CHEMBL2581	P07339	Cathepsin D	99.05%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.73%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.14%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.92%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.33%	96.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.94%	98.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL2535	P11166	Glucose transporter	88.68%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.18%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	87.47%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.46%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.30%	99.23%
CHEMBL3776	Q14790	Caspase-8	86.27%	97.06%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.14%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.52%	98.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.27%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.10%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.06%	95.83%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.78%	89.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.19%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187926
• LOTUS: LTS0210860
• wikiData: Q104948278