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CID 174808

PubChem CID: 174808

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Compound Synonyms Avenacin A 1, 90547-90-3, [21-formyl-17-hydroxy-9-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] 2-(methylamino)benzoate, Oleanan-29-al, 12,13-epoxy-3-((O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-4))-alpha-L-arabinopyranosyl)oxy)-16,23-dihydroxy-21-((2-(methylamino)benzoyl)oxy)-, (3beta,4alpha,12beta,16beta,20beta,21beta)-, Oleanan-29-al, 12,13-epoxy-3-[(O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->4)]-alpha-L-arabinopyranosyl)oxy]-16,23-dihydroxy-21-[[2-(methylamino)benzoyl]oxy]-, (3beta,4alpha,12beta,16beta,20beta,21beta)-, DTXSID801317812, AKOS040750645
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 346.0
Hydrogen Bond Donor Count 12.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1CCC2C(CCC3C4CCC5CC(CC6CCC(CC7CCCCC7)CC6CC6CCCCC6)CCC5C4CC4CC423)C1)C1CCCCC1
Np Classifier Class Oleanane triterpenoids
Deep Smiles OCCOCOCCOCCC6O))OCOCCO))CCC6O))O))O)))))))))OCCCCCC6C)CO)))CCCC6CCOC3C7C)CCCC6CCC)C=O))CC6)OC=O)cccccc6NC))))))))))))))C))O)))))))))C)))))C)))))))))CCC6O))O))O
Heavy Atom Count 77.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OC1CCC2C(CCC3C4CCC5CC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CCC5C4CC4OC423)C1)C1CCCCC1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 2150.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [21-formyl-17-hydroxy-9-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] 2-(methylamino)benzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.3
Gsk 4 400 Rule False
Molecular Formula C55H83NO21
Scaffold Graph Node Bond Level O=C(OC1CCC2C(CCC3C4CCC5CC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CCC5C4CC4OC423)C1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key SYXUBXTYGFJFEH-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.8545454545454545
Logs -2.53
Rotatable Bond Count 14.0
Logd 1.071
Synonyms avenacin
Esol Class Poorly soluble
Functional Groups CC1OC1(C)C, CC=O, CO, COC(C)OC, cC(=O)OC, cNC
Compound Name CID 174808
Prediction Hob Swissadme 0.0
Exact Mass 1093.55
Formal Charge 0.0
Monoisotopic Mass 1093.55
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1094.2
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -6.558143337662344
Inchi InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3
Smiles CC12CCC(C(C1CCC3(C2CC4C5(C3(CC(C6(C5CC(C(C6)OC(=O)C7=CC=CC=C7NC)(C)C=O)C)O)C)O4)C)(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O
Nring 10.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Abroma Radix (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ajuga Macrosperma (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Albizia Adinocephala (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Albizia Amara (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Albizia Chinensis (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Albizia Gummifera (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Albizia Inundata (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Albizia Lebbeck (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Albizia Lucidior (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Albizia Myriophylla (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Albizia Odoratissima (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Albizia Procera (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Albizia Saman (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Albizia Schimperana (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Artemisia Minor (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Atista Radix (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Avena Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14155108
  • 21. Outgoing r'ship FOUND_IN to/from Bretschneidera Sinensis (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Cephalotaxus Sinensis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Cerinthe Minor (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Chaenomeles Speciosa (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Codonopsis Radix (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Cordia Sinensis (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Cordyceps Sinensis (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Cryptolepis Sinensis (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Dipcadi Minor (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Diphylleia Sinensis (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Dolichos Sinensis (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Echinopsis Radix (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Eragrostis Minor (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Gleditsia Sinensis (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Hemerocallis Citrina (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Hemerocallis Fulva (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Hemerocallis Longituba (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Hemerocallis Radix (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Hemsleya Carnosiflora (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Hemsleya Graciliflora (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Hemsleya Macrosperma (Plant) Rel Props:Source_db:npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Hemsleya Pengxianensis (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Hippophae Fructus (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Impatiens Minor (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Incarvillea Sinensis (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Juglans Sinensis (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Lemna Minor (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Macaranga Sinensis (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Miliusa Sinensis (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Miscanthus Sinensis (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Neottia Sinensis (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Nyssa Sinensis (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Persicaria Minor (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Phalaris Minor (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Podocarpus Minor (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Pseudotsuga Sinensis (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Rourea Minor (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Saccharum Sinensis (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Salacia Macrosperma (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Scopolia Sinensis (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Selaginella Sinensis (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Spiranthes Sinensis (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Strychnos Minor (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Swertia Macrosperma (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Swertia Minor (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Telosma Minor (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Tinospora Sinensis (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Toona Sinensis (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Ulex Minor (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Uncaria Sinensis (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Ungernia Minor (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Vinca Minor (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Wisteria Sinensis (Plant) Rel Props:Reference:
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