Shengjimycin B2alpha

Details

• Internal ID: 207974ef-26fe-486f-acd2-07d33be93fd4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
• InChI: InChI=1S/C49H82N2O16/c1-14-18-38(54)65-47-32(6)61-41(27-49(47,8)57)66-44-31(5)62-48(43(56)42(44)51(11)12)67-45-34(23-24-52)25-28(2)36(64-40-22-21-35(50(9)10)30(4)60-40)20-17-15-16-19-29(3)59-39(55)26-37(46(45)58-13)63-33(7)53/h15-17,20,24,28-32,34-37,40-48,56-57H,14,18-19,21-23,25-27H2,1-13H3/b16-15-,20-17-
• InChI Key: FJNJQYYEDQVPSJ-WFLLNITGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₂N₂O₁₆
• Molecular Weight: 955.20 g/mol
• Exact Mass: 954.56643453 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 4.10

Synonyms

• [6-[6-[[(11Z,13Z)-4-acetyloxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
• (6-(6-(((11Z,13Z)-4-acetyloxy-10-(5-(dimethylamino)-6-methyloxan-2-yl)oxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl)oxy)-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy-4-hydroxy-2,4-dimethyloxan-3-yl) butanoate
• RefChem:182714
• CHEBI:203409

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	94.63%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.19%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.20%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.75%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.64%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.53%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.00%	86.33%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	91.19%	91.83%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.87%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.64%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.19%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.66%	97.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.25%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.20%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.05%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.56%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.60%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.82%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.52%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	83.30%	90.17%
CHEMBL1871	P10275	Androgen Receptor	82.60%	96.43%
CHEMBL5255	O00206	Toll-like receptor 4	82.26%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.95%	97.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.76%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	80.33%	98.59%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.01%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584886
• LOTUS: LTS0080710
• wikiData: Q77377518