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delta-5-Avenasterol

PubChem CID: 25244964

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Compound Synonyms delta-5-Avenasterol, SCHEMBL13324309
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Description Delta-5-avenasterol belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Delta-5-avenasterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Delta-5-avenasterol can be found in a number of food items such as horseradish tree, lettuce, common walnut, and carob, which makes delta-5-avenasterol a potential biomarker for the consumption of these food products.
Isotope Atom Count 0.0
Molecular Complexity 686.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (3S,10R,13R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 1.0
Class Steroids and steroid derivatives
Xlogp 8.9
Superclass Lipids and lipid-like molecules
Subclass Stigmastanes and derivatives
Molecular Formula C29H48O
Prediction Swissadme 0.0
Inchi Key OSELKOCHBMDKEJ-APCSMPPYSA-N
Fcsp3 0.8620689655172413
Logs -6.868
Rotatable Bond Count 5.0
Logd 5.923
Synonyms Δ-5-avenasterol
Compound Name delta-5-Avenasterol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 412.371
Formal Charge 0.0
Monoisotopic Mass 412.371
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 412.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aliphatic homopolycyclic compounds
Esol -7.644252400000001
Inchi InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1
Smiles C/C=C(/CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C
Nring 4.0
Defined Bond Stereocenter Count 1.0
Taxonomy Direct Parent Stigmastanes and derivatives

  • 1. Outgoing r'ship FOUND_IN to/from Acalypha Australis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Actiniopteris Australis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Ajuga Australis (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Lactiflora (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Baptisia Australis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Bupleurum Rockii (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Celtis Australis (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Celtis Cinnamomea (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Celtis Orientalis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Celtis Philippensis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Celtis Tetrandra (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Celtis Timorensis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Ceratonia Siliqua (Plant) Rel Props:Source_db:fooddb_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Codonocarpus Australis (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Coprosma Australis (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Cordyline Australis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Crataegus Pinnatifida (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Cuscuta Australis (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Delonix Regia (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Erica Australis (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Flindersia Australis (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Hibiscus Sabdariffa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Hoya Australis (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Juglans Cinerea (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Juglans Mandshurica (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Juglans Nigra (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Juglans Sinensis (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Lactuca Canadensis (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Lactuca Dissecta (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Lactuca Floridana (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Lactuca Indica (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Lactuca Laciniata (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Lactuca Lessertiana (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Lactuca Macrorhiza (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Lactuca Runcinata (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Lactuca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Lactuca Serriola (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Lactuca Virosa (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Licaria Armeniaca (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Morus Australis (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Paeonia Delavayi (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Paeonia Emodi (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all
  • 48. Outgoing r'ship FOUND_IN to/from Paeonia Obovata (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Paeonia Officinalis (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 51. Outgoing r'ship FOUND_IN to/from Paeonia Suffruticosa (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Paeonia Veitchii (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Phragmites Australis (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Polypodium Aureum (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Polypodium Glycyrrhiza (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Polypodium Vulgare (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Prunus Africana (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 59. Outgoing r'ship FOUND_IN to/from Prunus Avium (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Prunus Cerasoides (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Prunus Cerasus (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Prunus Ceylanica (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Prunus Cornuta (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Prunus Davidiana (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Prunus Domestica (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Prunus Dulcis (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Prunus Humilis (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Prunus Jacquemontii (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Prunus Japonica (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Prunus Laurocerasus (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Prunus Lusitanica (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Prunus Mahaleb (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Prunus Mandshurica (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Prunus Mume (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Prunus Prostrata (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Prunus Pseudocerasus (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Prunus Puddum (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Prunus Puddun (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Prunus Salicina (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Prunus Serotina (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Prunus Serrulata (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Prunus Sibirica (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Prunus Speciosa (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Prunus Tomentosa (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Prunus Venosa (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Prunus Verecunda (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Prunus Virginiana (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Prunus Yedoensis (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Prunus Zippeliana (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Pteris Australis (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Raoulia Australis (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Rhaphidophora Pertusa (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Roystonea Regia (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Source_db:fooddb_chem_all
  • 96. Outgoing r'ship FOUND_IN to/from Typha Australis (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Ulva Conglobata (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Ulva Lactuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 99. Outgoing r'ship FOUND_IN to/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 100. Outgoing r'ship FOUND_IN to/from Ulva Prolifera (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Utricularia Australis (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Victoria Regia (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Vittadinia Australis (Plant) Rel Props:Reference:
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