trans-Zeatin glucoside
PubChem CID: 9842892
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| Compound Synonyms | trans-Zeatin glucoside, 51255-96-0, trans-zeatin-9-glucoside, (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol, Zeatin-9-glucoside, cis-ZEATIN-9-GLUCOSIDE (cZ9G), trans-zeatin-9-beta-glucoside, trans-Zeatin glucoside, ~95%, SCHEMBL25170460, SCHEMBL25170498, TRANS-ZEATIN 9-GLUCOSIDE, trans-zeatin-9-beta-D-glucoside, CHEBI:133210, 9-(beta-D-glucosyl)-trans-zeatin, DTXSID001346518, 169565-72-4, 6-((E)-4-hydroxy-3-methylbut-2-enylamino)-9-b-Dglucopyranosylpurine, MZ30305, 9-(beta-D-Glucopyranosyl)-trans-zeatin, F91687, Q63395523, 9-beta-D-glucopyranosyl-N-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-9H-purin-6-amine, (2R,3R,4S,5S,6R)-2-(6-((E)-4-hydroxy-3-methylbut-2-enylamino)-9H-purin-9-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC32)CC1 |
| Np Classifier Class | Purine alkaloids |
| Deep Smiles | OC/C=C/CNcncncc6ncn5[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))/C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(N2CNC3CNCNC32)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H23N5O6 |
| Scaffold Graph Node Bond Level | c1ncc2ncn(C3CCCCO3)c2n1 |
| Inchi Key | VYRAJOITMBSQSE-HNVSNYHQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | glucoside of trans-zeatin, trans-zeatin glucoside |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C, CO, COC, cNC, cn(c)C, cnc |
| Compound Name | trans-Zeatin glucoside |
| Exact Mass | 381.165 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.165 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 381.38 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 |
| Smiles | C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lablab Purpureus (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:npass_chem_all