This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

3-[(5R,10R,14S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

PubChem CID: 6325934

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 135.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 985.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name 3-[(5R,10R,14S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob 0.0
Xlogp 0.9
Molecular Formula C30H46O9
Prediction Swissadme 0.0
Inchi Key RUXOGPGQKCWGOH-BGEHYGTQSA-N
Fcsp3 0.9
Logs -3.893
Rotatable Bond Count 5.0
Logd 2.727
Compound Name 3-[(5R,10R,14S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob Swissadme 0.0
Exact Mass 550.314
Formal Charge 0.0
Monoisotopic Mass 550.314
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 550.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -3.4786718000000025
Inchi InChI=1S/C30H46O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,16,18-22,24-27,31,33-35H,4-11,13-15H2,1-3H3/t16-,18+,19?,20?,21?,22?,24-,25-,26+,27-,28?,29+,30-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC2CC[C@]3([C@@H](C2)CCC4C3CCC5([C@@]4(CCC5C6=CC(=O)OC6)O)C)CO)O)OC)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Fagopyrum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Hypericum Ascyron (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Phyllanthus Urinaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Thalictrum Foetidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Thevetia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Typha Angustata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home