2-[(1S,18S,21E,28R,29S,30S)-30-[(2R,4R,5R,6R)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-[(1S)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide

Details

• Internal ID: 4c2a3e48-7170-427c-b3fc-6c70eb81a546
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: 2-[(1S,18S,21E,28R,29S,30S)-30-[(2R,4R,5R,6R)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-[(1S)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
• InChI: InChI=1S/C58H57N13O16S5/c1-21(72)37-50(78)69-38(22(2)82-7)53-65-33(20-91-53)49(77)70-42-43-44(87-35-12-58(4,81)45(71(5)6)23(3)86-35)57(80)84-13-24-9-8-10-27-36(24)26(14-83-43)40(60-27)56(79)85-15-28(61-47(75)31-19-92-55(42)66-31)52-62-29(16-89-52)39-25(51-64-32(18-88-51)48(76)68-37)11-34(73)41(67-39)54-63-30(17-90-54)46(59)74/h8-11,16-21,23,28,35,37,42-45,60,72-73,81H,12-15H2,1-7H3,(H2,59,74)(H,61,75)(H,68,76)(H,69,78)(H,70,77)/b38-22+/t21-,23+,28-,35+,37-,42+,43-,44-,45+,58+/m0/s1
• InChI Key: HRIFYBRRXQXAKA-JKZBWEDWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₅₇N₁₃O₁₆S₅
• Molecular Weight: 1352.50 g/mol
• Exact Mass: 1351.26497865 g/mol
• Topological Polar Surface Area (TPSA): 547.00 Ų
• XlogP: 2.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.30%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	98.74%	93.03%
CHEMBL2581	P07339	Cathepsin D	98.61%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	98.42%	96.21%
CHEMBL240	Q12809	HERG	97.97%	89.76%
CHEMBL1951	P21397	Monoamine oxidase A	97.84%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	97.22%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.16%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.16%	85.14%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	96.71%	85.11%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	96.66%	83.10%
CHEMBL213	P08588	Beta-1 adrenergic receptor	96.27%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	95.72%	92.98%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.60%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.30%	89.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	94.26%	80.96%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.35%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.97%	99.15%
CHEMBL261	P00915	Carbonic anhydrase I	92.55%	96.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.35%	95.56%
CHEMBL2535	P11166	Glucose transporter	92.06%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.57%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	90.53%	91.19%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	90.22%	81.14%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.69%	95.64%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.53%	93.10%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.36%	92.94%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.91%	100.00%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	88.81%	98.21%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.67%	88.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.15%	92.62%
CHEMBL4924	Q9UK32	Ribosomal protein S6 kinase alpha 6	86.95%	80.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.90%	95.17%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.57%	96.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.42%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.54%	96.77%
CHEMBL3384	Q16512	Protein kinase N1	83.27%	80.71%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.03%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.03%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	82.44%	97.79%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.48%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.22%	91.24%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.19%	90.95%
CHEMBL5028	O14672	ADAM10	81.04%	97.50%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.97%	92.68%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.19%	95.48%

Plants that contains it

• Pedicularis densispica

Cross-Links

• PubChem: 162892742
• LOTUS: LTS0042571
• wikiData: Q104921064