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5beta,6beta-epoxy-5,6-dihydrophysalin B

PubChem CID: 49864133

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Compound Synonyms Physalin F, CHEBI:69019, 5,6-Epxoyphysalin B, CHEMBL1215434, BDBM50378033, 5beta,6beta-epoxy-5,6-dihydrophysalin B, NS00093774, Q27137363
Topological Polar Surface Area 138.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 1340.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (1R,2R,4R,6S,11R,12S,15S,18S,19R,20S,21S,23R,26S)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone
Prediction Hob 0.0
Target Id NPT1896, NPT2601
Xlogp 0.1
Molecular Formula C28H30O10
Prediction Swissadme 0.0
Inchi Key VSLWNSSUMFSGFF-DKOLRWHASA-N
Fcsp3 0.7857142857142857
Logs -4.878
Rotatable Bond Count 0.0
Logd 1.037
Compound Name 5beta,6beta-epoxy-5,6-dihydrophysalin B
Prediction Hob Swissadme 0.0
Exact Mass 526.184
Formal Charge 0.0
Monoisotopic Mass 526.184
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 526.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -3.199035600000002
Inchi InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25+,26+,27+,28-/m0/s1
Smiles C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C
Nring 9.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Lemmoni (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achillea Pratensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alcea Nudiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Anaphalis Margaritacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Boronia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Campanula Pendula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Capparis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Carissa Spinarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Chloranthus Holostegius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Cinnamomum Pedunculatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Clerodendrum Infortunatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Corydalis Crystallina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Eucalyptus Campanulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Euphorbia Cattimandoo (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Hemiphragma Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Klaseopsis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Lasianthus Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Lomandra Hastilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Mercurialis Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Neolitsea Sericea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Ochradenus Baccatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Plantago Ovata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Podocarpus Sellowii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Primula Denticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Rubus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Teucrium Cossonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Turnera Ulmifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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