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Trachelosperogenin A1, >=95% (LC/MS-ELSD)

PubChem CID: 21637743

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Compound Synonyms Trachelosperogenin A1, >=95% (LC/MS-ELSD)
Topological Polar Surface Area 214.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 48.0
Isotope Atom Count 0.0
Molecular Complexity 1350.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 17.0
Iupac Name (2R,3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Prediction Hob 0.0
Xlogp 2.4
Molecular Formula C36H56O12
Prediction Swissadme 0.0
Inchi Key YXSQSVWHKZZWDD-IWSVBZIKSA-N
Fcsp3 0.8888888888888888
Logs -3.102
Rotatable Bond Count 5.0
Logd 1.135
Compound Name Trachelosperogenin A1, >=95% (LC/MS-ELSD)
Prediction Hob Swissadme 0.0
Exact Mass 680.377
Formal Charge 0.0
Monoisotopic Mass 680.377
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 680.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 17.0
Total Bond Stereocenter Count 0.0
Esol -6.112608800000004
Inchi InChI=1S/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21-,22-,23-,24+,25-,26-,27+,28+,31-,32-,33-,34-,35-,36+/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]([C@]5(C)C(=O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Atylosia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Barbarea Verna (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euryops Algoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Gomortega Keule (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Iris Ensata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Litsea Pungens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Orthocaulis Attenuatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petasites Georgicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Phoenix Loureiroi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Picea Mariana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Quercus Robur (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Salvia Parryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Scabiosa Pyrenaica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Thalictrum Longistylum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Turpinia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Viburnum Urceolatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Viguiera Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Xyris Pterygoblephara (Plant) Rel Props:Source_db:cmaup_ingredients
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