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Calamistrin B

PubChem CID: 10416831

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Compound Synonyms calamistrin B, [(1R,3R)-3-hydroxy-1-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl] acetate, ((1R,3R)-3-hydroxy-1-((2R,5R)-5-((1S)-1-hydroxytridecyl)oxolan-2-yl)-15-((2S)-2-methyl-5-oxo-2H-furan-4-yl)pentadecyl) acetate, CHEMBL504679, SCHEMBL3195131, 220525-67-7
Topological Polar Surface Area 102.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 827.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name [(1R,3R)-3-hydroxy-1-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl] acetate
Prediction Hob 0.0
Xlogp 12.2
Molecular Formula C39H70O7
Prediction Swissadme 0.0
Inchi Key FPQIHOHGIGXPEO-AZSLXLSQSA-N
Fcsp3 0.8974358974358975
Logs -6.546
Rotatable Bond Count 30.0
Logd 5.095
Compound Name Calamistrin B
Prediction Hob Swissadme 0.0
Exact Mass 650.512
Formal Charge 0.0
Monoisotopic Mass 650.512
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 651.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -9.550588400000004
Inchi InChI=1S/C39H70O7/c1-4-5-6-7-8-9-14-17-20-23-26-35(42)36-27-28-37(46-36)38(45-32(3)40)30-34(41)25-22-19-16-13-11-10-12-15-18-21-24-33-29-31(2)44-39(33)43/h29,31,34-38,41-42H,4-28,30H2,1-3H3/t31-,34+,35-,36+,37+,38+/m0/s1
Smiles CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](C[C@@H](CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)OC(=O)C)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Uvaria Acuminata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Uvaria Angolensis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Uvaria Boniana (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Uvaria Chamae (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Uvaria Cherrevensis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Uvaria Dulcis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Uvaria Ferruginea (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Uvaria Grandiflora (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Uvaria Griffithii (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Uvaria Hookeri (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Uvaria Kirkii (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Uvaria Klaineana (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Uvaria Lucida (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Uvaria Macrophylla (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Uvaria Microcarpa (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Uvaria Mocoli (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Uvaria Narum (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Uvaria Rufa (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Uvaria Scheffleri (Plant) Rel Props:Reference:
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