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4'-O-methylrobinetinidol 3'-O-beta-D-glucopyranoside

PubChem CID: 51041986

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Compound Synonyms 4'-O-methylrobinetinidol 3'-O-beta-D-glucopyranoside, CHEBI:68328, DTXSID201111513, Q27136828, 1262536-80-0, 5-[(2R,3S)-3,4-Dihydro-3,7-dihydroxy-2H-1-benzopyran-2-yl]-3-hydroxy-2-methoxyphenyl I(2)-D-glucopyranoside, 5-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-3-hydroxy-2-methoxyphenyl beta-D-glucopyranoside
Topological Polar Surface Area 179.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 637.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (2S,3R,4S,5S,6R)-2-[5-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]-3-hydroxy-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.1
Molecular Formula C22H26O11
Prediction Swissadme 0.0
Inchi Key SKDCNHZOXYIWDW-YOTCUMCBSA-N
Fcsp3 0.4545454545454545
Logs -5.899
Rotatable Bond Count 5.0
Logd 4.161
Compound Name 4'-O-methylrobinetinidol 3'-O-beta-D-glucopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 466.148
Formal Charge 0.0
Monoisotopic Mass 466.148
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 466.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -2.63321270909091
Inchi InChI=1S/C22H26O11/c1-30-21-13(26)5-10(20-12(25)4-9-2-3-11(24)7-14(9)31-20)6-15(21)32-22-19(29)18(28)17(27)16(8-23)33-22/h2-3,5-7,12,16-20,22-29H,4,8H2,1H3/t12-,16+,17+,18-,19+,20+,22+/m0/s1
Smiles COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3[C@H](CC4=C(O3)C=C(C=C4)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cyperus Papyrus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dimorphotheca Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fagus Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ichthyothere Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Lachnophyllum Gossypinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mitragyna Inermis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Neorautanenia Ficifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Othonna Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Perriera Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Pseudofumaria Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sabal Blackburniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Scrophularia Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Solanum Sublobatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Strychnos Erichsonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients
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