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(3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol

PubChem CID: 44235666

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Topological Polar Surface Area 49.7
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 863.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol
Prediction Hob 0.0
Xlogp 6.9
Molecular Formula C31H52O3
Prediction Swissadme 0.0
Inchi Key WPHQDYMFNVAWGH-OUCQISFISA-N
Fcsp3 0.935483870967742
Logs -4.613
Rotatable Bond Count 1.0
Logd 4.992
Compound Name (3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol
Prediction Hob Swissadme 0.0
Exact Mass 472.392
Formal Charge 0.0
Monoisotopic Mass 472.392
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 472.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -7.058374800000002
Inchi InChI=1S/C31H52O3/c1-18-10-13-29(6)24(33)17-31(8)20(25(29)19(18)2)16-21(34-9)26-28(5)14-12-23(32)27(3,4)22(28)11-15-30(26,31)7/h16,18-19,21-26,32-33H,10-15,17H2,1-9H3/t18-,19+,21-,22+,23+,24+,25+,26-,28+,29-,30-,31-/m1/s1
Smiles C[C@@H]1CC[C@@]2([C@H](C[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)OC)[C@@H]2[C@H]1C)C)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Aspera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Betula Davurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Drimia Fugax (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Garcinia Conrauana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Microtropis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Neopringlea Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Phebalium Bilobum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Raphanus Raphanistrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Rhizophora Mangle (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Schisandra Sphaerandra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sesbania Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
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