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.

(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-1,2,6a,6b,9,12a-hexamethyl-8,10,11-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

PubChem CID: 162958696

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 435.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 80.0
Isotope Atom Count 0.0
Molecular Complexity 2200.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 33.0
Iupac Name (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-1,2,6a,6b,9,12a-hexamethyl-8,10,11-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Prediction Hob 0.0
Xlogp -2.6
Molecular Formula C54H88O26
Prediction Swissadme 0.0
Inchi Key TZGVFIUHMSTOAN-YDHSONRDSA-N
Fcsp3 0.9444444444444444
Logs -2.156
Rotatable Bond Count 14.0
Logd 0.168
Compound Name (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-1,2,6a,6b,9,12a-hexamethyl-8,10,11-tris[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1152.56
Formal Charge 0.0
Monoisotopic Mass 1152.56
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1153.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Esol -4.447186400000005
Inchi InChI=1S/C54H88O26/c1-20-9-10-54(49(71)72)12-11-52(5)22(30(54)21(20)2)7-8-29-50(3)13-24(75-47-41(69)37(65)33(61)27(17-57)78-47)44(80-48-42(70)38(66)34(62)28(18-58)79-48)51(4,19-73-45-39(67)35(63)31(59)25(15-55)76-45)43(50)23(14-53(29,52)6)74-46-40(68)36(64)32(60)26(16-56)77-46/h7,20-21,23-48,55-70H,8-19H2,1-6H3,(H,71,72)/t20-,21+,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+,45-,46-,47-,48+,50-,51+,52-,53-,54+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)[C@@H]2[C@H]1C)C)C(=O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Clypeolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Athanasia Crithmifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Berberis Julianae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bystropogon Origanifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cardamine Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cerbera Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Codonocarpus Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Crateva Nurvala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Diospyros Verrucosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Euonymus Nanoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Jacobaea Subalpina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pleogyne Cunninghami (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Pleogyne Cunninghamii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Polygala Amara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Pyrola Decorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Quercus Serrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Rubus Rosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Schizonepeta Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Stephania Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Tetraneuris Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Unonopsis Glaucopetala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Zieria Smithii (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home