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Dihydrozeatin-9-N-glucoside-O-glucoside

PubChem CID: 25201670

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Compound Synonyms dihydrozeatin-9-N-glucoside-O-glucoside, CHEBI:133477, 9,O-di(alpha-D-glucosyl)dihydrozeatin, 4-[(9-alpha-D-glucopyranosyl-9H-purin-6-yl)amino]-2-methylbutyl alpha-D-glucopyranoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-[[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]purin-9-yl]oxane-3,4,5-triol, 4-((9-alpha-D-glucopyranosyl-9H-purin-6-yl)amino)-2-methylbutyl alpha-D-glucopyranoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(6-((3-methyl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)amino)purin-9-yl)oxane-3,4,5-triol, 619326-04-4
Prediction Swissadme 0.0
Topological Polar Surface Area 245.0
Hydrogen Bond Donor Count 9.0
Inchi Key KDIRTCPHKDPWMQ-ASAMELDWSA-N
Fcsp3 0.7727272727272727
Rotatable Bond Count 10.0
Heavy Atom Count 38.0
Compound Name Dihydrozeatin-9-N-glucoside-O-glucoside
Prediction Hob Swissadme 0.0
Exact Mass 545.233
Formal Charge 0.0
Monoisotopic Mass 545.233
Isotope Atom Count 0.0
Molecular Complexity 746.0
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 545.5
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 10.0
Iupac Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[6-[[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]purin-9-yl]oxane-3,4,5-triol
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -1.3957483578947392
Inchi InChI=1S/C22H35N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h7-11,13-18,21-22,28-35H,2-6H2,1H3,(H,23,24,25)/t9?,10-,11-,13-,14-,15+,16+,17-,18-,21+,22+/m1/s1
Smiles CC(CCNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Xlogp -2.1
Defined Bond Stereocenter Count 0.0
Molecular Formula C22H35N5O11

  • 1. Outgoing r'ship FOUND_IN to/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients
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