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4-[(2S,3S,4S,5R)-5-[4-hydroxy-3-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]phenyl]-3,4-dimethyloxolan-2-yl]benzene-1,2-diol

PubChem CID: 162858402

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Topological Polar Surface Area 90.2
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 591.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 4-[(2S,3S,4S,5R)-5-[4-hydroxy-3-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]phenyl]-3,4-dimethyloxolan-2-yl]benzene-1,2-diol
Prediction Hob 1.0
Xlogp 5.6
Molecular Formula C27H30O5
Prediction Swissadme 0.0
Inchi Key MGYKBHUJUVNFML-QSJPMNQTSA-N
Fcsp3 0.3333333333333333
Logs -3.962
Rotatable Bond Count 5.0
Logd 4.089
Compound Name 4-[(2S,3S,4S,5R)-5-[4-hydroxy-3-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]phenyl]-3,4-dimethyloxolan-2-yl]benzene-1,2-diol
Prediction Hob Swissadme 0.0
Exact Mass 434.209
Formal Charge 0.0
Monoisotopic Mass 434.209
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 434.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -6.1609484000000005
Inchi InChI=1S/C27H30O5/c1-15(12-18-4-8-21(28)9-5-18)22-13-19(6-10-23(22)29)26-16(2)17(3)27(32-26)20-7-11-24(30)25(31)14-20/h4-11,13-17,26-31H,12H2,1-3H3/t15-,16+,17+,26-,27+/m1/s1
Smiles C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)[C@H](C)CC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Caulerpa Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Delphinium Shawurense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fagraea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Garcinia Xipshuanbannaensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Gutierrezia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Helichrysum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Iryanthera Paraensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Lathyrus Nissolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Peltogyne Porphyrocardia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Pinus Brutia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Ratibida Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients
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