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Rutaevin

PubChem CID: 441805

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Compound Synonyms Rutaevin, 33237-37-5, CHEBI:8919, CHEMBL402437, C08779, (1R,2R,7S,10R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione, AC1L9BP1, Ambap33237-37-5, DTXSID40954876, FR69764, E88594, Q27108190, 12-(Furan-3-yl)-8-hydroxy-6,6,8a,12a-tetramethyldecahydro-1H,3H-oxireno[c]pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[1,2-d]pyran-3,7,10(8H,9aH)-trionato
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 125.0
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC23C(CCC2C(C)CC2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1
Np Classifier Class Limonoids
Deep Smiles O=COC[C@][C@H]C6)OC[C@@H]5C=O)[C@@H][C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))O))))C)C
Heavy Atom Count 35.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC2OCC3C(O)CC4C(CCC5C(C6CCOC6)OC(O)C6OC546)C23CO1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id n.a.
Iupac Name (1R,2R,7S,10R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.3
Gsk 4 400 Rule False
Molecular Formula C26H30O9
Scaffold Graph Node Bond Level O=C1CC2OCC3C(=O)CC4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C23CO1
Prediction Swissadme 1.0
Inchi Key YZMKFMIZNSOPSN-XGTMLCIVSA-N
Silicos It Class Moderately soluble
Fcsp3 0.7307692307692307
Logs -4.192
Rotatable Bond Count 1.0
Logd 0.904
Synonyms rutaevin
Esol Class Soluble
Functional Groups CC(C)=O, CO, COC, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc
Compound Name Rutaevin
Prediction Hob Swissadme 0.0
Exact Mass 486.189
Formal Charge 0.0
Monoisotopic Mass 486.189
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 486.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.6836196857142873
Inchi InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1
Smiles C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C
Nring 7.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Ageratina Adenophora (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ageratina Dendroides (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Ageratina Ligustrina (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Ageratina Riparia (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Ageratina Tomentella (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Alangium Chinense (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Ambrosia Polystachya (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Antidesma Montanum (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Aphanamixis Polystachya (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Arisaema Amurense (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Arum Montanum (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Baliospermum Montanum (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Calicotome Villosa (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Cirsium Chinense (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Reference:ISBN:9788172360481
  • 19. Outgoing r'ship FOUND_IN to/from Clerodendrum Chinense (Plant) Rel Props:Reference:
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  • 21. Outgoing r'ship FOUND_IN to/from Cynanchum Chinense (Plant) Rel Props:Reference:
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  • 24. Outgoing r'ship FOUND_IN to/from Dictamnus Caucasicus (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Dictamnus Gymnostylis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Dioscorea Polystachya (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Dioscorea Villosa (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Dipcadi Montanum (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Entada Polystachya (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Eriosema Chinense (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Esenbeckia Leiocarpa (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Esenbeckia Nesiotica (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Euodia Glabrifolia (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138
  • 36. Outgoing r'ship FOUND_IN to/from Eupatorium Chinense (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Evodia Meliifolia (Plant) Rel Props:Reference:ISBN:9788172362300
  • 38. Outgoing r'ship FOUND_IN to/from Gentiana Triflora (Plant) Rel Props:Reference:
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  • 40. Outgoing r'ship FOUND_IN to/from Grewia Abutilifolia (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Grewia Asiatica (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Grewia Flavescens (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Grewia Helicterifolia (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Grewia Hirsuta (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Grewia Hirsute (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Grewia Microcos (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Grewia Mollis (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Grewia Obtusa (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Grewia Optiva (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Grewia Polygama (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Grewia Rothii (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Grewia Sapida (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Grewia Sclerophylla (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Grewia Subinaequalis (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Grewia Tenax (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Grewia Tiliaefolia (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Grewia Tiliifolia (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 59. Outgoing r'ship FOUND_IN to/from Gymnema Montanum (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Helenium Autumnale (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Hypericum Chinense (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Limnophila Polystachya (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Litsea Triflora (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Loropetalum Chinense (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Lycopodium Chinense (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Neolitsea Villosa (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Patrinia Villosa (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Persicaria Polystachya (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 71. Outgoing r'ship FOUND_IN to/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 72. Outgoing r'ship FOUND_IN to/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 73. Outgoing r'ship FOUND_IN to/from Phellodendron Japonicum (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Phellodendron Sachalinense (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Polygonum Chinense (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Quisqualis Indica (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Ribes Fasciculatum (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 79. Outgoing r'ship FOUND_IN to/from Salvia Aegyptiaca (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Salvia Bowleyana (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Salvia Broussonetii (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Salvia Bulleyana (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Salvia Cana (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Salvia Canariensis (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Salvia Carduacea (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Salvia Castanea (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Salvia Cilicica (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Salvia Clevelandii (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Salvia Coccinea (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Salvia Coulteri (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Salvia Cyanescens (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Salvia Dichroa (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Salvia Digitaloides (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Salvia Divaricata (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Salvia Dorrii (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Salvia Flava (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Salvia Glutinosa (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Salvia Greggii (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Salvia Hians (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Salvia Hispanica (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Salvia Horminum (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Salvia Hydrangea (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Salvia Karabachensis (Plant) Rel Props:Reference:
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  • 109. Outgoing r'ship FOUND_IN to/from Salvia Lineata (Plant) Rel Props:Reference:
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  • 113. Outgoing r'ship FOUND_IN to/from Salvia Miniata (Plant) Rel Props:Reference:
  • 114. Outgoing r'ship FOUND_IN to/from Salvia Mirzayanii (Plant) Rel Props:Reference:
  • 115. Outgoing r'ship FOUND_IN to/from Salvia Moorcroftiana (Plant) Rel Props:Reference:
  • 116. Outgoing r'ship FOUND_IN to/from Salvia Mukerjeei (Plant) Rel Props:Reference:
  • 117. Outgoing r'ship FOUND_IN to/from Salvia Munzii (Plant) Rel Props:Reference:
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  • 119. Outgoing r'ship FOUND_IN to/from Salvia Nubicola (Plant) Rel Props:Reference:
  • 120. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:
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  • 130. Outgoing r'ship FOUND_IN to/from Salvia Prionitis (Plant) Rel Props:Reference:
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  • 133. Outgoing r'ship FOUND_IN to/from Salvia Roborowskii (Plant) Rel Props:Reference:
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  • 143. Outgoing r'ship FOUND_IN to/from Salvia Tomentosa (Plant) Rel Props:Reference:
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  • 145. Outgoing r'ship FOUND_IN to/from Salvia Urolepis (Plant) Rel Props:Reference:
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  • 147. Outgoing r'ship FOUND_IN to/from Salvia Virgata (Plant) Rel Props:Reference:
  • 148. Outgoing r'ship FOUND_IN to/from Salvia Viridis (Plant) Rel Props:Reference:
  • 149. Outgoing r'ship FOUND_IN to/from Salvia Wiedemannii (Plant) Rel Props:Reference:
  • 150. Outgoing r'ship FOUND_IN to/from Salvia Xalapensis (Plant) Rel Props:Reference:
  • 151. Outgoing r'ship FOUND_IN to/from Salvia Yosgadensis (Plant) Rel Props:Reference:
  • 152. Outgoing r'ship FOUND_IN to/from Salvia Yunnanensis (Plant) Rel Props:Reference:
  • 153. Outgoing r'ship FOUND_IN to/from Sterculia Villosa (Plant) Rel Props:Reference:
  • 154. Outgoing r'ship FOUND_IN to/from Tephrosia Villosa (Plant) Rel Props:Reference:
  • 155. Outgoing r'ship FOUND_IN to/from Tetradium Ruticarpum (Plant) Rel Props:Reference:ISBN:9788185042138
  • 156. Outgoing r'ship FOUND_IN to/from Teucrium Montanum (Plant) Rel Props:Reference:
  • 157. Outgoing r'ship FOUND_IN to/from Thesium Chinense (Plant) Rel Props:Reference:
  • 158. Outgoing r'ship FOUND_IN to/from Thlaspi Montanum (Plant) Rel Props:Reference:
  • 159. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrinum (Plant) Rel Props:Reference:
  • 160. Outgoing r'ship FOUND_IN to/from Trifolium Alexandrium (Plant) Rel Props:Reference:
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  • 162. Outgoing r'ship FOUND_IN to/from Trifolium Diffusum (Plant) Rel Props:Reference:
  • 163. Outgoing r'ship FOUND_IN to/from Trifolium Dubium (Plant) Rel Props:Reference:
  • 164. Outgoing r'ship FOUND_IN to/from Trifolium Fragiferum (Plant) Rel Props:Reference:
  • 165. Outgoing r'ship FOUND_IN to/from Trifolium Fruticosa (Plant) Rel Props:Reference:
  • 166. Outgoing r'ship FOUND_IN to/from Trifolium Hybridum (Plant) Rel Props:Reference:
  • 167. Outgoing r'ship FOUND_IN to/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 168. Outgoing r'ship FOUND_IN to/from Trifolium Pannonicum (Plant) Rel Props:Reference:
  • 169. Outgoing r'ship FOUND_IN to/from Trifolium Pratense (Plant) Rel Props:Reference:
  • 170. Outgoing r'ship FOUND_IN to/from Trifolium Pretense (Plant) Rel Props:Reference:
  • 171. Outgoing r'ship FOUND_IN to/from Trifolium Repens (Plant) Rel Props:Reference:
  • 172. Outgoing r'ship FOUND_IN to/from Trifolium Resupinatum (Plant) Rel Props:Reference:
  • 173. Outgoing r'ship FOUND_IN to/from Trifolium Strepens (Plant) Rel Props:Reference:
  • 174. Outgoing r'ship FOUND_IN to/from Trifolium Subterraneum (Plant) Rel Props:Reference:
  • 175. Outgoing r'ship FOUND_IN to/from Verbascum Chinense (Plant) Rel Props:Reference:
  • 176. Outgoing r'ship FOUND_IN to/from Vernonia Chinense (Plant) Rel Props:Reference:
  • 177. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Reference:
  • 178. Outgoing r'ship FOUND_IN to/from Zingiber Montanum (Plant) Rel Props:Reference:
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