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(1R)-1,6,6-trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11(3aH,11aH)-dione

PubChem CID: 25181389

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Compound Synonyms (1R)-1,6,6-trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11(3aH,11aH)-dione, Cryptonshinone,(S), CHEMBL4573182, (1R)-1,6,6-trimethyl-1,2,3a,6,7,8,9,11a-octahydrophenanthro[1,2-b]furan-10,11-dione
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 22.0
Isotope Atom Count 0.0
Molecular Complexity 509.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (1R)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
Prediction Hob 1.0
Xlogp 3.5
Molecular Formula C19H22O3
Prediction Swissadme 0.0
Inchi Key IJSBKZLSTIFYIE-FPKDZHNTSA-N
Fcsp3 0.5789473684210527
Logs -3.816
Rotatable Bond Count 0.0
Logd 3.727
Compound Name (1R)-1,6,6-trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11(3aH,11aH)-dione
Prediction Hob Swissadme 0.0
Exact Mass 298.157
Formal Charge 0.0
Monoisotopic Mass 298.157
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 298.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -4.096786581818182
Inchi InChI=1S/C19H22O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10,14,18H,4-5,8-9H2,1-3H3/t10-,14?,18?/m0/s1
Smiles C[C@H]1COC2C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Salvia Bowleyana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Salvia Bulleyana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Salvia Castanea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Salvia Digitaloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Salvia Flava (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Salvia Prionitis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Salvia Sinica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Salvia Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Salvia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Veronicastrum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients
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