Glysperin C

Details

• Internal ID: 2b2a2264-eecd-456e-a613-f72c024443b6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: 4-[4-[4-[5-[5-amino-3-(2-aminopropanoylamino)-4-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-N-[3-[4-(4-aminobutylamino)butylamino]propyl]benzamide
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OC4C(OC(C4O)OC5=CC=C(C=C5)C(=O)NCCCNCCCCNCCCCN)CO)CO)O)CO)NC(=O)C(C)N)O)N
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OC4C(OC(C4O)OC5=CC=C(C=C5)C(=O)NCCCNCCCCNCCCCN)CO)CO)O)CO)NC(=O)C(C)N)O)N
• InChI: InChI=1S/C44H77N7O19/c1-21(46)39(61)51-29-31(56)28(47)22(2)63-41(29)68-36-26(19-53)66-42(33(58)32(36)57)70-38-30(55)25(18-52)65-44(35(38)60)69-37-27(20-54)67-43(34(37)59)64-24-10-8-23(9-11-24)40(62)50-17-7-16-49-15-6-5-14-48-13-4-3-12-45/h8-11,21-22,25-38,41-44,48-49,52-60H,3-7,12-20,45-47H2,1-2H3,(H,50,62)(H,51,61)
• InChI Key: RHNHFMNAFLYIKD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₇N₇O₁₉
• Molecular Weight: 1008.10 g/mol
• Exact Mass: 1007.52742325 g/mol
• Topological Polar Surface Area (TPSA): 416.00 Ų
• XlogP: -6.50

Synonyms

• orb3024500
• SCHEMBL29884874
• DTXSID10999451
• TN10421
• 4-({4-Amino-2-[(2-amino-1-hydroxypropylidene)amino]-2,4,6-trideoxyhexopyranosyl-(1->4)hexopyranosyl-(1->3)hexopyranosyl-(1->3)pentofuranosyl}oxy)-N-[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]benzamide

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	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	97.58%	87.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.88%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	94.88%	90.24%
CHEMBL4208	P20618	Proteasome component C5	94.50%	90.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.86%	81.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.86%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	91.12%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	91.08%	93.18%
CHEMBL226	P30542	Adenosine A1 receptor	90.41%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.35%	95.58%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.26%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.46%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.29%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.93%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.27%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.95%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.53%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.89%	92.86%
CHEMBL2514	O95665	Neurotensin receptor 2	84.46%	100.00%
CHEMBL3891	P07384	Calpain 1	84.35%	93.04%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.27%	95.83%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.58%	86.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.08%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.52%	95.56%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	80.59%	88.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 196076
• LOTUS: LTS0123153
• wikiData: Q82992491