methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-13-[(E)-2-(hydroxymethyl)but-2-enoyl]oxy-4-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate

Details

• Internal ID: a37e7922-3db6-40c3-bf1c-bcf5b531d9fa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-13-[(E)-2-(hydroxymethyl)but-2-enoyl]oxy-4-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate
• SMILES (Canonical): CC=C(CO)C(=O)OC1C(C(OC2C1(OC3C(C2)OC(C3OC)N4C=NC5=C(N=CN=C54)N)O)C(=O)OC)O
• SMILES (Isomeric): C/C=C(\CO)/C(=O)O[C@H]1[C@@H]([C@H](O[C@H]2[C@@]1(O[C@@H]3[C@@H](C2)O[C@H]([C@H]3OC)N4C=NC5=C(N=CN=C54)N)O)C(=O)OC)O
• InChI: InChI=1S/C23H29N5O11/c1-4-9(6-29)21(31)38-17-13(30)15(22(32)35-3)37-11-5-10-14(39-23(11,17)33)16(34-2)20(36-10)28-8-27-12-18(24)25-7-26-19(12)28/h4,7-8,10-11,13-17,20,29-30,33H,5-6H2,1-3H3,(H2,24,25,26)/b9-4+/t10-,11-,13-,14-,15+,16+,17+,20-,23+/m1/s1
• InChI Key: LOWKANMKNQBRPJ-WAAAKSMCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₉N₅O₁₁
• Molecular Weight: 551.50 g/mol
• Exact Mass: 551.18635676 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: -1.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.21%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.12%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.70%	94.45%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	91.71%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.05%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.87%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.87%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.05%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.78%	99.23%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.98%	82.50%
CHEMBL3401	O75469	Pregnane X receptor	86.90%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.54%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.39%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.09%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.32%	92.62%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	84.02%	95.48%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	83.56%	88.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.41%	95.83%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.22%	91.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.52%	95.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.35%	97.53%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.86%	80.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.38%	96.90%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.12%	97.36%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.84%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.70%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.41%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589167
• LOTUS: LTS0112624
• wikiData: Q105154958