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(1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diol

PubChem CID: 60153326

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Topological Polar Surface Area 95.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 490.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diol
Prediction Hob 1.0
Xlogp 3.0
Molecular Formula C23H30O8
Prediction Swissadme 0.0
Inchi Key OESQERKJPOLEIL-NHCUHLMSSA-N
Fcsp3 0.391304347826087
Logs -3.301
Rotatable Bond Count 12.0
Logd 2.389
Compound Name (1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diol
Prediction Hob Swissadme 0.0
Exact Mass 434.194
Formal Charge 0.0
Monoisotopic Mass 434.194
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 434.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.9497586129032274
Inchi InChI=1S/C23H30O8/c1-7-8-14-9-16(26-2)23(17(10-14)27-3)31-20(13-24)21(25)15-11-18(28-4)22(30-6)19(12-15)29-5/h7,9-12,20-21,24-25H,1,8,13H2,2-6H3/t20-,21-/m1/s1
Smiles COC1=CC(=CC(=C1O[C@H](CO)[C@@H](C2=CC(=C(C(=C2)OC)OC)OC)O)OC)CC=C
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Catalpa Bignonioides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cephalonoplos Segetum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Esenbeckia Nesiotica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Helipterum Tenellum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Hyptis Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Ipomoea Cristulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Lens Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Lophozonia Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Pancratium Trianthum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Piper Pedicellosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Rhodotypos Scandens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Xanthostemon Oppositifolius (Plant) Rel Props:Source_db:cmaup_ingredients
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