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(1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid

PubChem CID: 91492

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Compound Synonyms AKOS032962065
Topological Polar Surface Area 165.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 534.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Prediction Hob 0.0
Xlogp -0.4
Molecular Formula C16H18O9
Prediction Swissadme 0.0
Inchi Key CWVRJTMFETXNAD-UNIGVISCSA-N
Fcsp3 0.375
Logs -1.168
Rotatable Bond Count 5.0
Logd -0.09
Compound Name (1R,3R,4S,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 354.095
Formal Charge 0.0
Monoisotopic Mass 354.095
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 354.31
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -1.6197282000000004
Inchi InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12-,14+,16-/m1/s1
Smiles C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Adenia Globosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Aglaia Grandis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Anaphalis Araneosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Kurramensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Bhesa Nitidissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Calycanthus Floridus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Catunaregam Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Chrysanthemum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Episcia Cupreata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Excoecaria Acerifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Garrya Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Helipterum Gnaphaloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Impatiens Edgeworthii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Jasonia Candicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 38. Outgoing r'ship FOUND_IN to/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 39. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 40. Outgoing r'ship FOUND_IN to/from Medinilla Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 41. Outgoing r'ship FOUND_IN to/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 42. Outgoing r'ship FOUND_IN to/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients
  • 43. Outgoing r'ship FOUND_IN to/from Monopteryx Uaucu (Plant) Rel Props:Source_db:cmaup_ingredients
  • 44. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 45. Outgoing r'ship FOUND_IN to/from Onobrychis Bobrovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 46. Outgoing r'ship FOUND_IN to/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 47. Outgoing r'ship FOUND_IN to/from Othonna Sedifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 48. Outgoing r'ship FOUND_IN to/from Papaver Persicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 49. Outgoing r'ship FOUND_IN to/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 50. Outgoing r'ship FOUND_IN to/from Petteria Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 51. Outgoing r'ship FOUND_IN to/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients
  • 52. Outgoing r'ship FOUND_IN to/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 53. Outgoing r'ship FOUND_IN to/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 54. Outgoing r'ship FOUND_IN to/from Pterocarpus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 55. Outgoing r'ship FOUND_IN to/from Ranzania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 56. Outgoing r'ship FOUND_IN to/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 57. Outgoing r'ship FOUND_IN to/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 58. Outgoing r'ship FOUND_IN to/from Rothmannia Wittii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 59. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 60. Outgoing r'ship FOUND_IN to/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 61. Outgoing r'ship FOUND_IN to/from Senecio Cathcartensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 62. Outgoing r'ship FOUND_IN to/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 63. Outgoing r'ship FOUND_IN to/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 64. Outgoing r'ship FOUND_IN to/from Tetrapanax Papyrifer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 65. Outgoing r'ship FOUND_IN to/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 66. Outgoing r'ship FOUND_IN to/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 67. Outgoing r'ship FOUND_IN to/from Vernonia Lanuginosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 68. Outgoing r'ship FOUND_IN to/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients
  • 69. Outgoing r'ship FOUND_IN to/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 70. Outgoing r'ship FOUND_IN to/from Zanthoxylum Myriacanthum (Plant) Rel Props:Source_db:cmaup_ingredients
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