2-Methylthioribosyl-trans-zeatin

Details

• Internal ID: fd35aa97-356d-4a1f-8e04-f44e5886d4b3
• Taxonomy: Nucleosides, nucleotides, and analogues > Purine nucleosides
• IUPAC Name: (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
• SMILES (Canonical): CC(=CCNC1=C2C(=NC(=N1)SC)N(C=N2)C3C(C(C(O3)CO)O)O)CO
• SMILES (Isomeric): C/C(=C\CNC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@H]([C@H]([C@H](O3)CO)O)O)/CO
• InChI: InChI=1S/C16H23N5O5S/c1-8(5-22)3-4-17-13-10-14(20-16(19-13)27-2)21(7-18-10)15-12(25)11(24)9(6-23)26-15/h3,7,9,11-12,15,22-25H,4-6H2,1-2H3,(H,17,19,20)/b8-3+/t9-,11+,12+,15-/m1/s1
• InChI Key: QEWSGVMSLPHELX-QXFGELHOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃N₅O₅S
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.14199002 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 0.70

Synonyms

• 53274-45-6
• (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
• DTXSID201017779

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
CHEMBL226	P30542	Adenosine A1 receptor	97.72%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.96%	96.09%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	93.34%	80.33%
CHEMBL3401	O75469	Pregnane X receptor	93.31%	94.73%
CHEMBL3589	P55263	Adenosine kinase	92.58%	98.05%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.92%	93.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.01%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.69%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.31%	95.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.22%	99.17%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.51%	91.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.41%	96.90%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.83%	95.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.36%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.36%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.20%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 154735161
• LOTUS: LTS0095877
• wikiData: Q105219419