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(4S,4aS,5R,6R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol

PubChem CID: 12309962

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Topological Polar Surface Area 53.6
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 18.0
Isotope Atom Count 0.0
Molecular Complexity 332.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (4S,4aS,5R,6R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol
Prediction Hob 0.0
Xlogp 2.1
Molecular Formula C15H22O3
Prediction Swissadme 0.0
Inchi Key JWKRZHJQYDUUNQ-BOVGIHKQSA-N
Fcsp3 0.7333333333333333
Logs -2.751
Rotatable Bond Count 0.0
Logd 2.697
Compound Name (4S,4aS,5R,6R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol
Prediction Hob Swissadme 0.0
Exact Mass 250.157
Formal Charge 0.0
Monoisotopic Mass 250.157
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 250.33
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -2.945851155555556
Inchi InChI=1S/C15H22O3/c1-8-7-18-12-6-10-4-5-11(16)9(2)15(10,3)14(17)13(8)12/h7,9-11,14,16-17H,4-6H2,1-3H3/t9-,10+,11+,14+,15+/m0/s1
Smiles C[C@H]1[C@@H](CC[C@H]2[C@@]1([C@@H](C3=C(C2)OC=C3C)O)C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients
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