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Sarcrassin E

PubChem CID: 16091635

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Compound Synonyms Sarcrassin E, methyl (1S,5E,7E)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo(9.3.2)hexadeca-5,7,11-triene-5-carboxylate, methyl (1S,5E,7E)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate, methyl (4E,6E,11S)-11-methyl-10,15-dioxo-4-propan-2-yl-16-oxabicyclo(9.3.2)hexadeca-1(14),4,6-triene-7-carboxylate, methyl (4E,6E,11S)-11-methyl-10,15-dioxo-4-propan-2-yl-16-oxabicyclo[9.3.2]hexadeca-1(14),4,6-triene-7-carboxylate, CHEMBL470654, BDBM50438610, 914914-75-3
Topological Polar Surface Area 69.7
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 681.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P18031
Iupac Name methyl (1S,5E,7E)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
Prediction Hob 1.0
Target Id NPT178
Xlogp 3.5
Molecular Formula C21H28O5
Prediction Swissadme 1.0
Inchi Key SSRWHVBVQPAITB-WYLCAHHTSA-N
Fcsp3 0.5714285714285714
Logs -3.648
Rotatable Bond Count 3.0
Logd 2.816
Compound Name Sarcrassin E
Prediction Hob Swissadme 1.0
Exact Mass 360.194
Formal Charge 0.0
Monoisotopic Mass 360.194
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 360.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 2.0
Esol -4.08179
Inchi InChI=1S/C21H28O5/c1-14(2)15-7-9-16-6-5-13-21(3,26-20(16)24)18(22)12-11-17(10-8-15)19(23)25-4/h6,8,10,14H,5,7,9,11-13H2,1-4H3/b15-8+,17-10+/t21-/m0/s1
Smiles CC(C)/C/1=C/C=C(\CCC(=O)[C@@]2(CCC=C(CC1)C(=O)O2)C)/C(=O)OC
Nring 2.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Acanthosyris Spinescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Agrimonia Eupatoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Alluaudia Humbertii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Alstonia Lanceolifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Caerulescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Campanula Medium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cheilanthes Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Echinops Spinosissimus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Eruca Vesicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Euphorbia Nivulia (Plant) Rel Props:Source_db:npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Gleditsia Triacanthos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Hedyotis Lawsoniae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Helipterum Venustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Humboldtia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Ilex Macropoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Lycium Cestroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Monostroma Fuscum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Paepalanthus Hilairei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Pieris Formosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Pterocaulon Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Rhabdodendron Amazonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Selaginella Uncinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Sloanea Zuliaensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Tetracera Rosiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Teucrium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Tillandsia Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Udotea Cyathiformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Uvariopsis Tripetala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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