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[(1S,2R,3R)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methanol

PubChem CID: 14160432

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Topological Polar Surface Area 66.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 488.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name [(1S,2R,3R)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
Prediction Hob 1.0
Xlogp 3.2
Molecular Formula C23H30O6
Prediction Swissadme 1.0
Inchi Key MRXJBEGFVBJTPD-CEXJFXJFSA-N
Fcsp3 0.4782608695652174
Logs -5.496
Rotatable Bond Count 8.0
Logd 0.344
Compound Name [(1S,2R,3R)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
Prediction Hob Swissadme 1.0
Exact Mass 402.204
Formal Charge 0.0
Monoisotopic Mass 402.204
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 402.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -4.154826296551726
Inchi InChI=1S/C23H30O6/c1-25-13-16-8-15-10-21(28-4)22(29-5)11-17(15)23(18(16)12-24)14-6-7-19(26-2)20(9-14)27-3/h6-7,9-11,16,18,23-24H,8,12-13H2,1-5H3/t16-,18-,23-/m0/s1
Smiles COC[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1CO)C3=CC(=C(C=C3)OC)OC)OC)OC
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alcea Rosea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Araiostegiella Perdurans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Balanops Australiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Eucalyptus Jenseni (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Euonymus Tingens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hylocomium Splendens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Kokoona Reflexa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Maesa Ramentacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Millettia Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Monodora Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Ocimum Tenuiflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pinus Strobus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Pinus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Pluchea Odorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Salacia Lehmbachii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Salvia Yosgadensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Sideritis Brevibracteata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Sideroxylon Cubense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Viguiera Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients
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