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(2R,3R)-2,3,4-trihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)butan-1-one

PubChem CID: 163036017

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Prediction Swissadme 0.0
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Inchi Key WPDQICRTTNYQEJ-RDDDGLTNSA-N
Fcsp3 0.4166666666666667
Rotatable Bond Count 6.0
Heavy Atom Count 19.0
Compound Name (2R,3R)-2,3,4-trihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)butan-1-one
Prediction Hob Swissadme 0.0
Exact Mass 272.09
Formal Charge 0.0
Monoisotopic Mass 272.09
Isotope Atom Count 0.0
Molecular Complexity 282.0
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 272.25
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 2.0
Iupac Name (2R,3R)-2,3,4-trihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)butan-1-one
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -0.9057528105263155
Inchi InChI=1S/C12H16O7/c1-18-8-3-6(4-9(19-2)12(8)17)10(15)11(16)7(14)5-13/h3-4,7,11,13-14,16-17H,5H2,1-2H3/t7-,11-/m1/s1
Smiles COC1=CC(=CC(=C1O)OC)C(=O)[C@@H]([C@@H](CO)O)O
Xlogp -0.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C12H16O7

  • 1. Outgoing r'ship FOUND_IN to/from Aralidium Pinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Bersama Swinnyi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Blainvillea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cheilanthes Marantae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Geigeria Schinzii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Goniothalamus Undulatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Helichrysum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Helichrysum Sutherlandii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Leontice Kiangnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Lophocereus Marginatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Nemuaron Humboldtii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Ophryosporus Charua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pachycereus Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Papaver Radicatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Pinus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Prosopis Kuntzei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Pteris Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Stenocereus Thurberi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients
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