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.

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8aR,11R,12S,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,6,7,8,9,10,11,12,12a,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate

PubChem CID: 162992895

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 242.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 64.0
Isotope Atom Count 0.0
Molecular Complexity 1840.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8aR,11R,12S,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,6,7,8,9,10,11,12,12a,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
Prediction Hob 0.0
Xlogp 4.4
Molecular Formula C49H70O15
Prediction Swissadme 0.0
Inchi Key CIGMCDVLUAGAMP-MPDLBWHDSA-N
Fcsp3 0.7551020408163265
Logs -3.787
Rotatable Bond Count 9.0
Logd 2.804
Compound Name [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[[(3S,6aR,6bS,8aR,11R,12S,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,6,7,8,9,10,11,12,12a,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
Prediction Hob Swissadme 0.0
Exact Mass 898.471
Formal Charge 0.0
Monoisotopic Mass 898.471
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 899.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 0.0
Esol -7.661695800000004
Inchi InChI=1S/C49H70O15/c1-23-11-14-46(5)17-18-48(7)26(34(46)24(23)2)20-29(53)41-47(6)15-13-33(45(3,4)32(47)12-16-49(41,48)8)63-43-39(58)37(56)40(30(21-50)61-43)64-44-38(57)36(55)35(54)31(62-44)22-60-42(59)25-9-10-27(51)28(52)19-25/h9-10,12,19-20,23-24,30-31,33-41,43-44,50-52,54-58H,11,13-18,21-22H2,1-8H3/t23-,24+,30-,31-,33+,34+,35-,36+,37-,38-,39-,40-,41-,43+,44+,46-,47+,48-,49-/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC=C5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C8=CC(=C(C=C8)O)O)O)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Agnorhiza Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anaxagorea Clavata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Araujia Sericifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Aria Pallescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Artemisia Monogyna (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Beyeria Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Bursaria Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Chloranthus Tianmushanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Chromolaena Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Dendrosenecio Kilimanjari (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Dipterocarpus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Drosera Peltata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Echinops Amplexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Epaltes Gariepina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Ficus Formosana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Gardenia Fosbergii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Ilex Affinis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Isodon Kameba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Odixia Angusta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Prosopis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Prunus Laurocerasus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Pteris Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Pterocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Quercus Aegilops (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Securidaca Inappendiculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Senecio Squalidus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Seriphidium Cinum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Sesbania Punicea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Simira Eliezeriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Stenostomum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Taxodium Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Vitex Madiensis (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home