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.

(3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-6-acetyloxy-5-benzoyloxy-3,4a-dihydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid

PubChem CID: 162952534

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 144.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 962.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-6-acetyloxy-5-benzoyloxy-3,4a-dihydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
Prediction Hob 0.0
Xlogp 4.2
Molecular Formula C29H34O9
Prediction Swissadme 0.0
Inchi Key FQVIARFFWPPJGL-IUOXXDEOSA-N
Fcsp3 0.5517241379310345
Logs -3.457
Rotatable Bond Count 6.0
Logd 1.925
Compound Name (3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-6-acetyloxy-5-benzoyloxy-3,4a-dihydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 526.22
Formal Charge 0.0
Monoisotopic Mass 526.22
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 526.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -5.581618926315791
Inchi InChI=1S/C29H34O9/c1-15-18-11-13-36-20(18)14-19-22(15)23(37-16(2)30)24(38-25(32)17-8-6-5-7-9-17)29(35)27(19,3)12-10-21(31)28(29,4)26(33)34/h5-9,11,13,15,19,21-24,31,35H,10,12,14H2,1-4H3,(H,33,34)/t15-,19-,21-,22-,23+,24+,27+,28+,29-/m0/s1
Smiles C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CC[C@@H]([C@]([C@@]4([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=CC=CC=C5)O)(C)C(=O)O)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aeschynanthus Parvifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Betula Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Bignonia Unguiscati (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Boronia Alata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Cinnamomum Philippinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Coronilla Hyrcana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Cyperus Capitatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Delphinium Tricorne (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Ephedra Altissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Eria Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Erica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Haemanthus Albiflos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Helleborus Viridis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Hordeum Bulbosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Iris Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Isolona Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Jatropha Gossypiifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Litsea Nitida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Lobelia Langeana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Magnolia Henryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Maytenus Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Micromelum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Peltophorum Dubium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Prunus Pseudocerasus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Salvia Miniata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Sibiraea Angustata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Tamarix Dioica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Vernonia Aurea (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home