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,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aS,7bS,11aS,11bR)-6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

PubChem CID: 162883216

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1160.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1S,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aS,7bS,11aS,11bR)-6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Prediction Hob 0.0
Xlogp 10.4
Molecular Formula C40H60O6
Prediction Swissadme 0.0
Inchi Key XWJQKJGYCVQLON-GRBTWQKKSA-N
Fcsp3 0.775
Logs -4.038
Rotatable Bond Count 7.0
Logd 3.674
Compound Name (1S,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aS,7bS,11aS,11bR)-6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 636.439
Formal Charge 0.0
Monoisotopic Mass 636.439
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 636.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -10.000588539130435
Inchi InChI=1S/C40H60O6/c1-22(2)25-21-26-30(32(42)31(25)41)40(9)19-10-16-37(5,6)35(40)34-33(26)45-29(46-34)20-23(3)12-14-27-24(4)13-15-28-38(27,7)17-11-18-39(28,8)36(43)44/h21-23,27-29,33-35,41-42H,4,10-20H2,1-3,5-9H3,(H,43,44)/t23-,27-,28-,29+,33-,34-,35-,38+,39-,40+/m0/s1
Smiles C[C@@H](CC[C@H]1C(=C)CC[C@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)C[C@H]3O[C@H]4[C@@H](O3)C5=CC(=C(C(=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)O)O)C(C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Breonia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Campylotropis Hirtella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ceropegia Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Crinum Moorei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Crotalaria Candicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Distephanus Angulifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Eria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Eucalyptus Apodophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Eucalyptus Globulus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Glycosmis Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Gypsophila Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Hypericum Polyanthemum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Juniperus Drupacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Mentha Cardiaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ononis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Pentaclethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Plectranthus Myrianthus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Pterocaulon Virgatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Rhodiola Semenovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Salvia Sessei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Sonneratia Caseolaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Stephania Zippeliana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Tristania Conferta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Vernonia Cistifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Veronica Polita (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home