Megalomicin C2

Details

• Internal ID: 16e845c6-fcf3-4b12-ab2a-db8b66a62a26
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: [(2S,3S,4R,6R)-4-acetyloxy-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-2,4-dimethyloxan-3-yl] propanoate
• SMILES (Canonical): CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)OC(=O)CC)(C)OC(=O)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC4CC(C(C(O4)C)O)N(C)C)C)C)O)(C)O
• SMILES (Isomeric): CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)CC)(C)OC(=O)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O
• InChI: InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/t24-,25-,26+,27+,28-,29+,30+,32+,33-,34-,36+,37+,39+,40-,41+,42-,43-,44+,46+,47-,48-,49-/m1/s1
• InChI Key: UAXBWJGWBJFVPK-ADJRBOKUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₆N₂O₁₇
• Molecular Weight: 975.20 g/mol
• Exact Mass: 974.59264928 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 4.30

Synonyms

• [(2S,3S,4R,6R)-4-acetyloxy-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-2,4-dimethyloxan-3-yl] propanoate
• ((2S,3S,4R,6R)-4-acetyloxy-6-(((3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl)oxy-7-((2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl)oxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl)oxy)-2,4-dimethyloxan-3-yl) propanoate
• RefChem:156266
• GlyTouCan:G13563YJ
• G13563YJ
• 49669-77-4
• CHEBI:29627
• LMPK04000029
• Q27110188

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.59%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.53%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.44%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.17%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.12%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	89.77%	90.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.66%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.16%	86.33%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.20%	89.50%
CHEMBL255	P29275	Adenosine A2b receptor	87.14%	98.59%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.41%	94.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.25%	95.64%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.43%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	85.41%	97.79%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.18%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.63%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.73%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.70%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.68%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.21%	97.28%
CHEMBL299	P17252	Protein kinase C alpha	83.05%	98.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.40%	94.45%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.11%	80.00%
CHEMBL233	P35372	Mu opioid receptor	82.05%	97.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.64%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	81.15%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.81%	82.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.58%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.02%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 443563
• LOTUS: LTS0135075
• wikiData: Q27110188