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9-Hydroxy-5-(3,4,5-trimethoxyphenyl)-3,5,5a,8,8a,9-hexahydro-[2]benzofuro[6,5-f][1,2]benzodioxol-6-one

PubChem CID: 45358776

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Topological Polar Surface Area 92.7
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 629.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 9-hydroxy-5-(3,4,5-trimethoxyphenyl)-3,5,5a,8,8a,9-hexahydro-[2]benzofuro[6,5-f][1,2]benzodioxol-6-one
Prediction Hob 1.0
Xlogp 1.8
Molecular Formula C22H22O8
Prediction Swissadme 1.0
Inchi Key MYWQJMRXONAHHB-UHFFFAOYSA-N
Fcsp3 0.4090909090909091
Logs -3.65
Rotatable Bond Count 4.0
Logd 2.32
Compound Name 9-Hydroxy-5-(3,4,5-trimethoxyphenyl)-3,5,5a,8,8a,9-hexahydro-[2]benzofuro[6,5-f][1,2]benzodioxol-6-one
Prediction Hob Swissadme 1.0
Exact Mass 414.131
Formal Charge 0.0
Monoisotopic Mass 414.131
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 414.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.569042
Inchi InChI=1S/C22H22O8/c1-25-16-5-10(6-17(26-2)21(16)27-3)18-12-4-11-8-29-30-15(11)7-13(12)20(23)14-9-28-22(24)19(14)18/h4-7,14,18-20,23H,8-9H2,1-3H3
Smiles COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=C2C=C5COOC5=C4)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Afrocarpus Gracilior (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Diphylleia Cymosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Diphylleia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Diphylleia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dysosma Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dysosma Difformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dysosma Furfuracea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Dysosma Guangxiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Dysosma Subrosea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Dysosma Versipellis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Juniperus Virginiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Podophyllum Emodii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients
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