streptovirudin B2

Details

• Internal ID: 4ec2eb8d-934f-44bc-b939-c653c6aa9b42
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
• IUPAC Name: (E,10S)-N-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-10-methyldodec-2-enamide
• SMILES (Canonical): CCC(C)CCCCCCC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O
• SMILES (Isomeric): CC[C@H](C)CCCCCC/C=C/C(=O)N[C@@H]1[C@@H]([C@H]([C@@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@@H]([C@@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
• InChI: InChI=1S/C36H58N4O16/c1-4-17(2)11-9-7-5-6-8-10-12-22(44)38-25-29(49)26(46)20(53-35(25)56-34-24(37-18(3)42)28(48)27(47)21(16-41)54-34)15-19(43)32-30(50)31(51)33(55-32)40-14-13-23(45)39-36(40)52/h10,12-14,17,19-21,24-35,41,43,46-51H,4-9,11,15-16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45,52)/b12-10+/t17-,19+,20-,21+,24+,25+,26-,27+,28+,29-,30+,31-,32+,33+,34-,35+/m0/s1
• InChI Key: LLDGJSBCVXZHFQ-MYTQGMHKSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈N₄O₁₆
• Molecular Weight: 802.90 g/mol
• Exact Mass: 802.38478178 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: -0.90

Synonyms

• RefChem:932281
• 51330-31-5
• CHEBI:223992
• (E,10S)-N-[(2R,3R,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-10-methyldodec-2-enamide

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	99.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.33%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.37%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.60%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.12%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	91.88%	98.59%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.70%	93.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.86%	95.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.85%	94.66%
CHEMBL220	P22303	Acetylcholinesterase	87.78%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.76%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.48%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.04%	95.89%
CHEMBL2123	P51582	Pyrimidinergic receptor P2Y4	85.69%	93.39%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.01%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.96%	95.83%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.57%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.16%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	82.02%	95.93%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.73%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.37%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.22%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589181
• LOTUS: LTS0111851
• wikiData: Q105153423