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3-O-Trans-P-Coumaroyltormentic Acid

PubChem CID: 14335955

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Compound Synonyms 3-O-trans-p-coumaroyltormentic acid, 121064-78-6, (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, CHEBI:69745, (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, CHEMBL589522, 3-O-trans-p-Coumaroyltormentate, HY-N1864, AKOS040761117, F93991, Q27138089
Topological Polar Surface Area 124.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1290.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Uniprot Id Q965D5
Iupac Name (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob 0.0
Xlogp 7.3
Molecular Formula C39H54O7
Prediction Swissadme 0.0
Inchi Key BZORLJPADUHVJE-QWBBESJSSA-N
Fcsp3 0.6923076923076923
Logs -4.308
Rotatable Bond Count 5.0
Logd 4.935
Compound Name 3-O-Trans-P-Coumaroyltormentic Acid
Prediction Hob Swissadme 0.0
Exact Mass 634.387
Formal Charge 0.0
Monoisotopic Mass 634.387
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 634.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 1.0
Esol -8.116416539130437
Inchi InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Nring 6.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Japonica (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Agrimonia Japonica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Agrimonia Pilosa (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Alnus Japonica (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Alpinia Japonica (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Ampelopsis Japonica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Angelica Japonica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Ardisia Japonica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Artemisia Japonica (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Atractylodes Japonica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Aucuba Japonica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Balanophora Japonica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Bazzania Japonica (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Berberis Japonica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Betula Platyphylla (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Boenninghausenia Albiflora (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Caesalpinia Japonica (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Callicarpa Japonica (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Camellia Japonica (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Cayratia Japonica (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Chionographis Japonica (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Cimicifuga Japonica (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Cleyera Japonica (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Conyza Japonica (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Coptis Japonica (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Coriaria Japonica (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Croomia Japonica (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Cryptomeria Japonica (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Cryptotaenia Japonica (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Dioscorea Japonica (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Diospyros Japonica (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Echinochloa Colona (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Echinochloa Crus-Galli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Echinochloa Crusgalli (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Echinochloa Esculenta (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Echinochloa Frumentacea (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Echinochloa Stagnina (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Eria Japonica (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Eriobotrya Deflexa (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Eriobotrya Japonica (Plant) Rel Props:Source_db:npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Euchresta Japonica (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Eurya Japonica (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Euscaphis Japonica (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Ficus Amplissima (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Ficus Arnottiana (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Ficus Asperrima (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Ficus Auriculata (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Ficus Benghalensis (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Ficus Benjamina (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Ficus Callosa (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Ficus Carica (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Ficus Conraui (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Ficus Cordata (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Ficus Cordifolia (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Ficus Dalhousiae (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Ficus Drupacea (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Ficus Elastica (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Ficus Exasperata (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Ficus Fistulosa (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Ficus Formosana (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Ficus Fulva (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Ficus Gibbosa (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Ficus Glabella (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Ficus Glomerata (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Ficus Grossularioides (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Ficus Heterophylla (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Ficus Hirta (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Ficus Hispida (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Ficus Indica (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Ficus Infectoria (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Ficus Lacor (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Ficus Maxima (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Ficus Microcarpa (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Ficus Mollis (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 77. Outgoing r'ship FOUND_IN to/from Ficus Neriifolia (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Ficus Nervosa (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Ficus Oppositifolia (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Ficus Palmata (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Ficus Pumila (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Ficus Racemosa (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Ficus Religiosa (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Ficus Retusa (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Ficus Roxburghii (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Ficus Ruficaulis (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Ficus Rumphii (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Ficus Sarmentosa (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Ficus Scandens (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Ficus Semicordata (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Ficus Septica (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Ficus Simplicissima (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Ficus Talboti (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Ficus Tinctoria (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Ficus Tomentosa (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Ficus Tsjahela (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Ficus Tsjakela (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Ficus Virens (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Forsythia Japonica (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Fraxinus Japonica (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Gentiana Japonica (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Gleditsia Japonica (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Gynura Japonica (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Hemionitis Japonica (Plant) Rel Props:Reference:
  • 105. Outgoing r'ship FOUND_IN to/from Hylomecon Japonica (Plant) Rel Props:Reference:
  • 106. Outgoing r'ship FOUND_IN to/from Inula Japonica (Plant) Rel Props:Reference:
  • 107. Outgoing r'ship FOUND_IN to/from Iris Japonica (Plant) Rel Props:Reference:
  • 108. Outgoing r'ship FOUND_IN to/from Isodon Japonica (Plant) Rel Props:Reference:
  • 109. Outgoing r'ship FOUND_IN to/from Justicia Japonica (Plant) Rel Props:Reference:
  • 110. Outgoing r'ship FOUND_IN to/from Kadsura Japonica (Plant) Rel Props:Reference:
  • 111. Outgoing r'ship FOUND_IN to/from Kerria Japonica (Plant) Rel Props:Reference:
  • 112. Outgoing r'ship FOUND_IN to/from Korthalsella Japonica (Plant) Rel Props:Reference:
  • 113. Outgoing r'ship FOUND_IN to/from Lonchocarpus Atropurpureus (Plant) Rel Props:Reference:
  • 114. Outgoing r'ship FOUND_IN to/from Lonchocarpus Chiricanus (Plant) Rel Props:Reference:
  • 115. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Reference:
  • 116. Outgoing r'ship FOUND_IN to/from Lonchocarpus Orotinus (Plant) Rel Props:Reference:
  • 117. Outgoing r'ship FOUND_IN to/from Lonchocarpus Salvadorensis (Plant) Rel Props:Reference:
  • 118. Outgoing r'ship FOUND_IN to/from Lonchocarpus Urucu (Plant) Rel Props:Reference:
  • 119. Outgoing r'ship FOUND_IN to/from Lonchocarpus Yucatanensis (Plant) Rel Props:Reference:
  • 120. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Reference:
  • 121. Outgoing r'ship FOUND_IN to/from Machilus Japonica (Plant) Rel Props:Reference:
  • 122. Outgoing r'ship FOUND_IN to/from Maesa Japonica (Plant) Rel Props:Reference:
  • 123. Outgoing r'ship FOUND_IN to/from Mentha Japonica (Plant) Rel Props:Reference:
  • 124. Outgoing r'ship FOUND_IN to/from Metaplexis Japonica (Plant) Rel Props:Reference:
  • 125. Outgoing r'ship FOUND_IN to/from Micromeria Japonica (Plant) Rel Props:Reference:
  • 126. Outgoing r'ship FOUND_IN to/from Microtropis Japonica (Plant) Rel Props:Reference:
  • 127. Outgoing r'ship FOUND_IN to/from Mollinedia Costaricensis (Plant) Rel Props:Reference:
  • 128. Outgoing r'ship FOUND_IN to/from Mosla Japonica (Plant) Rel Props:Reference:
  • 129. Outgoing r'ship FOUND_IN to/from Murdannia Japonica (Plant) Rel Props:Reference:
  • 130. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Japonica (Plant) Rel Props:Reference:
  • 131. Outgoing r'ship FOUND_IN to/from Orixa Japonica (Plant) Rel Props:Reference:
  • 132. Outgoing r'ship FOUND_IN to/from Osmunda Japonica (Plant) Rel Props:Reference:
  • 133. Outgoing r'ship FOUND_IN to/from Pieris Japonica (Plant) Rel Props:Reference:
  • 134. Outgoing r'ship FOUND_IN to/from Plagiochila Acanthophylla (Plant) Rel Props:Reference:
  • 135. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
  • 136. Outgoing r'ship FOUND_IN to/from Pseudotsuga Japonica (Plant) Rel Props:Reference:
  • 137. Outgoing r'ship FOUND_IN to/from Pteris Japonica (Plant) Rel Props:Reference:
  • 138. Outgoing r'ship FOUND_IN to/from Pyrola Japonica (Plant) Rel Props:Reference:
  • 139. Outgoing r'ship FOUND_IN to/from Ranzania Japonica (Plant) Rel Props:Reference:
  • 140. Outgoing r'ship FOUND_IN to/from Rhamnus Japonica (Plant) Rel Props:Reference:
  • 141. Outgoing r'ship FOUND_IN to/from Rohdea Japonica (Plant) Rel Props:Reference:
  • 142. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Reference:
  • 143. Outgoing r'ship FOUND_IN to/from Sagina Japonica (Plant) Rel Props:Reference:
  • 144. Outgoing r'ship FOUND_IN to/from Salix Japonica (Plant) Rel Props:Reference:
  • 145. Outgoing r'ship FOUND_IN to/from Saussurea Japonica (Plant) Rel Props:Reference:
  • 146. Outgoing r'ship FOUND_IN to/from Scopolia Japonica (Plant) Rel Props:Reference:
  • 147. Outgoing r'ship FOUND_IN to/from Skimmia Japonica (Plant) Rel Props:Reference:
  • 148. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Reference:
  • 149. Outgoing r'ship FOUND_IN to/from Spergula Japonica (Plant) Rel Props:Reference:
  • 150. Outgoing r'ship FOUND_IN to/from Spiraea Japonica (Plant) Rel Props:Reference:
  • 151. Outgoing r'ship FOUND_IN to/from Stemona Japonica (Plant) Rel Props:Reference:
  • 152. Outgoing r'ship FOUND_IN to/from Stephania Japonica (Plant) Rel Props:Reference:
  • 153. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Reference:
  • 154. Outgoing r'ship FOUND_IN to/from Ternstroemia Japonica (Plant) Rel Props:Reference:
  • 155. Outgoing r'ship FOUND_IN to/from Tilia Japonica (Plant) Rel Props:Reference:
  • 156. Outgoing r'ship FOUND_IN to/from Torilis Japonica (Plant) Rel Props:Reference:
  • 157. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
  • 158. Outgoing r'ship FOUND_IN to/from Usnea Longissima (Plant) Rel Props:Reference:
  • 159. Outgoing r'ship FOUND_IN to/from Usnea Sikkimensis (Plant) Rel Props:Reference:
  • 160. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:
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