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(3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 52940117

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Topological Polar Surface Area 99.4
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 920.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 7.7
Molecular Formula C35H60O6
Prediction Swissadme 0.0
Inchi Key NPJICTMALKLTFW-MSNYQJDCSA-N
Fcsp3 0.9428571428571428
Logs -5.354
Rotatable Bond Count 9.0
Logd 5.442
Compound Name (3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 576.439
Formal Charge 0.0
Monoisotopic Mass 576.439
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 576.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -7.698725800000003
Inchi InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26?,27+,28+,29-,30-,31+,32-,33?,34+,35-/m1/s1
Smiles CC[C@H](CC[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Adenanthera Pavonina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Agastache Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Ampelopsis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Aralia Decaisneaa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Ardisia Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Aristolochia Contorta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Artemisia Vestita (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Balanophora Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Calophyllum Polyanthum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Caltha Palustris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Changium Smyrnioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Commelina Communis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Cyclea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Cynanchum Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Cynoglossum Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 38. Outgoing r'ship FOUND_IN to/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients
  • 39. Outgoing r'ship FOUND_IN to/from Diphylleia Cymosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 40. Outgoing r'ship FOUND_IN to/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 41. Outgoing r'ship FOUND_IN to/from Dracocephalum Moldavicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 42. Outgoing r'ship FOUND_IN to/from Drynaria Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 43. Outgoing r'ship FOUND_IN to/from Dysosma Versipellis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 44. Outgoing r'ship FOUND_IN to/from Echinops Grijsii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 45. Outgoing r'ship FOUND_IN to/from Echinops Ritro (Plant) Rel Props:Source_db:cmaup_ingredients
  • 46. Outgoing r'ship FOUND_IN to/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 47. Outgoing r'ship FOUND_IN to/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 48. Outgoing r'ship FOUND_IN to/from Elsholtzia Splendens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 49. Outgoing r'ship FOUND_IN to/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 50. Outgoing r'ship FOUND_IN to/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 51. Outgoing r'ship FOUND_IN to/from Fagopyrum Tataricum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 52. Outgoing r'ship FOUND_IN to/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 53. Outgoing r'ship FOUND_IN to/from Fritillaria Walujewii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 54. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 55. Outgoing r'ship FOUND_IN to/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 56. Outgoing r'ship FOUND_IN to/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 57. Outgoing r'ship FOUND_IN to/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients
  • 58. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 59. Outgoing r'ship FOUND_IN to/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 60. Outgoing r'ship FOUND_IN to/from Isodon Loxothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 61. Outgoing r'ship FOUND_IN to/from Jatropha Curcas (Plant) Rel Props:Source_db:cmaup_ingredients
  • 62. Outgoing r'ship FOUND_IN to/from Lycopus Lucidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 63. Outgoing r'ship FOUND_IN to/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 64. Outgoing r'ship FOUND_IN to/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 65. Outgoing r'ship FOUND_IN to/from Mollugo Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 66. Outgoing r'ship FOUND_IN to/from Ophiorrhiza Liukiuensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 67. Outgoing r'ship FOUND_IN to/from Oplopanax Elatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 68. Outgoing r'ship FOUND_IN to/from Paeonia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 69. Outgoing r'ship FOUND_IN to/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 70. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 71. Outgoing r'ship FOUND_IN to/from Panax Pseudo (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 73. Outgoing r'ship FOUND_IN to/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 74. Outgoing r'ship FOUND_IN to/from Phlogacanthus Curviflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 75. Outgoing r'ship FOUND_IN to/from Picria Felterrae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 76. Outgoing r'ship FOUND_IN to/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 77. Outgoing r'ship FOUND_IN to/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 78. Outgoing r'ship FOUND_IN to/from Plagiochasma Intermedium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 79. Outgoing r'ship FOUND_IN to/from Populus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 80. Outgoing r'ship FOUND_IN to/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 81. Outgoing r'ship FOUND_IN to/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 82. Outgoing r'ship FOUND_IN to/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 83. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 84. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 85. Outgoing r'ship FOUND_IN to/from Pygeum Topengii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 86. Outgoing r'ship FOUND_IN to/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 87. Outgoing r'ship FOUND_IN to/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 88. Outgoing r'ship FOUND_IN to/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 89. Outgoing r'ship FOUND_IN to/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients
  • 90. Outgoing r'ship FOUND_IN to/from Rhodiola Sacra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 91. Outgoing r'ship FOUND_IN to/from Rubus Alceifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 92. Outgoing r'ship FOUND_IN to/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 93. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients
  • 94. Outgoing r'ship FOUND_IN to/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 95. Outgoing r'ship FOUND_IN to/from Saussurea Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 96. Outgoing r'ship FOUND_IN to/from Schnabelia Tetradonta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 97. Outgoing r'ship FOUND_IN to/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 98. Outgoing r'ship FOUND_IN to/from Sedum Lineare (Plant) Rel Props:Source_db:cmaup_ingredients
  • 99. Outgoing r'ship FOUND_IN to/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 100. Outgoing r'ship FOUND_IN to/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 101. Outgoing r'ship FOUND_IN to/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 102. Outgoing r'ship FOUND_IN to/from Sorbaria Arborea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 103. Outgoing r'ship FOUND_IN to/from Symplocos Caudata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 104. Outgoing r'ship FOUND_IN to/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 105. Outgoing r'ship FOUND_IN to/from Tadehagi Triquetrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 106. Outgoing r'ship FOUND_IN to/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 107. Outgoing r'ship FOUND_IN to/from Thalictrum Foetidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 108. Outgoing r'ship FOUND_IN to/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients
  • 109. Outgoing r'ship FOUND_IN to/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 110. Outgoing r'ship FOUND_IN to/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 111. Outgoing r'ship FOUND_IN to/from Uvaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 112. Outgoing r'ship FOUND_IN to/from Zingiber Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 113. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients
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