Midecamycin A3

Details

• Internal ID: b68fc4ef-ad82-48d6-a9e3-69e02bf10a93
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: [(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
• SMILES (Canonical): CCC(=O)OC1CC(=O)OC(CC=CC=CC(=O)C(CC(C(C1OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)C
• SMILES (Isomeric): CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC)(C)O)N(C)C)O)CC=O)C)C
• InChI: InChI=1S/C41H65NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-27,29,33-40,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1
• InChI Key: POOQYAXQHUANTP-BCGBQJBESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₅NO₁₅
• Molecular Weight: 812.00 g/mol
• Exact Mass: 811.43542037 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 2.70

Synonyms

• Mydecamycin A3
• SF-837 A3
• Antibiotic SF 837 A3
• 36025-69-1
• UNII-1QL85L60JZ
• BRN 1676644
• 1QL85L60JZ
• MEDECAMYCIN A3
• MIDECAMYCIN A3 [MI]
• ANTIBIOTIC SF-837A3
• SF-837A3
• Leucomycin V, 9-deoxy-9-oxo-, 3,4(sup B)-dipropanoate
• LEUCOMYCIN V, 9-DEOXY-9-OXO-, 3,4B-DIPROPANOATE
• (2S,3S,4R,6S)-6-(((2R,3S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-(((4R,5S,6S,7R,9R,11Z,13Z,16R)-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl)oxy)-2-methyloxan-3-yl)oxy)-4-hydroxy-2,4-dimethyloxan-3-yl propanoic acid
• (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-{[(4R,5S,6S,7R,9R,11Z,13Z,16R)-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoic acid
• RefChem:158834
• SCHEMBL7110147
• CHEBI:224144
• [(4R,5S,6S,7R,9R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-propanoyloxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
• NS00011681
• Q27252761
• (4R,5S,6S,7R,9R,11E,13E,16R)-6-(((2S,3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-(((2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl)oxy)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propionate

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	98.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.01%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.14%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.80%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.61%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.02%	92.94%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	87.57%	91.83%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.64%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.15%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.67%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.51%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	84.96%	90.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.17%	97.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.91%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.32%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.70%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.51%	91.24%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.20%	95.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.05%	97.36%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.61%	98.57%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.44%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.32%	96.90%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.05%	97.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6445465
• LOTUS: LTS0222856
• wikiData: Q27252761