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[(2R,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

PubChem CID: 162969698

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Topological Polar Surface Area 245.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 936.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(2R,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C29H36O15
Prediction Swissadme 0.0
Inchi Key FBSKJMQYURKNSU-WYIIXKPZSA-N
Fcsp3 0.4827586206896552
Logs -2.646
Rotatable Bond Count 11.0
Logd 0.184
Compound Name [(2R,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 624.205
Formal Charge 0.0
Monoisotopic Mass 624.205
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 624.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -2.8732885818181857
Inchi InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22+,23+,24+,25-,26-,27+,28-,29-/m0/s1
Smiles C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Abies Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Acacia Kempeana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Acacia Lasiopetala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aframomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ainsliaea Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Alhagi Persarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Allium Stipitatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Alstonia Pittieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Asphodeline Damascena (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Baillonella Toxisperma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Boronia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Brodiaea Californica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Castanopsis Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Centaurea Cana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Cephalaria Ambrosioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Cinnamomum Kotoense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Colchicum Robustum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Conospermum Teretifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Cyathula Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Cytisus Ratisbonensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Decaisnea Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Dendrobium Crepidatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Dicoma Anomala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Diospyros Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Epidendrum Rigidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Eucalyptus Kitsoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Euphrasia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Exochorda Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Galeopsis Tetrahit (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Himantoglossum Hircinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Hymenaea Courbaril (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Kopsia Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 38. Outgoing r'ship FOUND_IN to/from Lepidophorum Repandum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 39. Outgoing r'ship FOUND_IN to/from Luculia Pinceana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 40. Outgoing r'ship FOUND_IN to/from Marrubium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 41. Outgoing r'ship FOUND_IN to/from Montanoa Guatemalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 42. Outgoing r'ship FOUND_IN to/from Myristica Malabarica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 43. Outgoing r'ship FOUND_IN to/from Nepeta Cataria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 44. Outgoing r'ship FOUND_IN to/from Notholaena Lemmonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 45. Outgoing r'ship FOUND_IN to/from Pinus Mugo (Plant) Rel Props:Source_db:cmaup_ingredients
  • 46. Outgoing r'ship FOUND_IN to/from Pityrogramma Ebenea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 47. Outgoing r'ship FOUND_IN to/from Plagiomnium Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 48. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 49. Outgoing r'ship FOUND_IN to/from Plectranthus Lanuginosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 50. Outgoing r'ship FOUND_IN to/from Polygonatum Stenophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 51. Outgoing r'ship FOUND_IN to/from Populus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 52. Outgoing r'ship FOUND_IN to/from Pteris Pacifica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 53. Outgoing r'ship FOUND_IN to/from Rhodanthe Maryonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 54. Outgoing r'ship FOUND_IN to/from Rhododendron Campylocarpum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 55. Outgoing r'ship FOUND_IN to/from Scabiosa Comosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 56. Outgoing r'ship FOUND_IN to/from Scapania Aequiloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 57. Outgoing r'ship FOUND_IN to/from Solanum Pseudopersicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 58. Outgoing r'ship FOUND_IN to/from Spartium Junceum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 59. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 60. Outgoing r'ship FOUND_IN to/from Stephania Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 61. Outgoing r'ship FOUND_IN to/from Strychnos Camptoneura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 62. Outgoing r'ship FOUND_IN to/from Sutherlandia Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 63. Outgoing r'ship FOUND_IN to/from Teucrium Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 64. Outgoing r'ship FOUND_IN to/from Toddalia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 65. Outgoing r'ship FOUND_IN to/from Vellozia Nivea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 66. Outgoing r'ship FOUND_IN to/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients
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