CID 145720595

Details

• Internal ID: 16c3570f-5d94-48c2-86e3-dc73fab45f77
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: (3E,5E,7E,9E,11S,12R,13Z,15E,17E,19E,21E,24R)-12-[(2R,3S,4S,5S)-3-amino-5-[(2R,5R,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-11-hydroxy-5,11,17,21,24-pentamethyl-3-(2-methylbutyl)-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one
• InChI: InChI=1S/C46H71N3O7/c1-11-31(2)28-37-29-34(5)19-13-12-16-27-46(8,52)40(22-15-14-18-32(3)20-17-21-33(4)23-24-35(6)48-44(37)51)56-45-42(47)43(50)39(30-53-45)55-41-26-25-38(49(9)10)36(7)54-41/h12-23,27,29,31,35-36,38-43,45,50,52H,11,24-26,28,30,47H2,1-10H3,(H,48,51)/b13-12+,18-14+,21-17+,22-15-,27-16+,32-20+,33-23+,34-19+,37-29+/t31?,35-,36+,38-,39+,40-,41-,42+,43-,45-,46+/m1/s1
• InChI Key: SZJNGOLOBWJEKQ-XVEIBHFOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₁N₃O₇
• Molecular Weight: 778.10 g/mol
• Exact Mass: 777.52920161 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 7.10

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
CHEMBL204	P00734	Thrombin	98.68%	96.01%
CHEMBL226	P30542	Adenosine A1 receptor	98.55%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.87%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.52%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.73%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.17%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.19%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.48%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.35%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.22%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.55%	90.71%
CHEMBL4208	P20618	Proteasome component C5	89.18%	90.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.84%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.62%	96.21%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.07%	91.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.95%	92.88%
CHEMBL3837	P07711	Cathepsin L	87.45%	96.61%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.37%	96.47%
CHEMBL4581	P52732	Kinesin-like protein 1	86.27%	93.18%
CHEMBL255	P29275	Adenosine A2b receptor	86.19%	98.59%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.83%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.95%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.93%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.24%	93.56%
CHEMBL1871	P10275	Androgen Receptor	82.62%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.40%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.39%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.06%	100.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.43%	92.68%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.37%	90.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.14%	94.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.11%	97.14%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.05%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720595
• LOTUS: LTS0053753
• wikiData: Q105264169