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11beta-hydroxy-N21-sulfocarbamoylsaxitoxin

PubChem CID: 136045808

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Compound Synonyms 11beta-hydroxy-N21-sulfocarbamoylsaxitoxin, M1beta, ((((3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,9,10-tetrahydro-1H,8H-pyrrolo(1,2-c)purin-4-yl)methoxy)carbonyl)sulfamic acid, ((((3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl)methoxy)carbonyl)sulfamic acid, ((3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo(1,2-c)purin-4-yl)methoxycarbonylsulfamic acid, [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid, CHEMBL523241, DTXSID501022155
Prediction Swissadme 0.0
Topological Polar Surface Area 254.0
Hydrogen Bond Donor Count 8.0
Inchi Key OWPNZRSEHXXIHR-LJRZAWCWSA-N
Fcsp3 0.7
Rotatable Bond Count 4.0
Heavy Atom Count 26.0
Compound Name 11beta-hydroxy-N21-sulfocarbamoylsaxitoxin
Prediction Hob Swissadme 0.0
Exact Mass 395.086
Formal Charge 0.0
Monoisotopic Mass 395.086
Isotope Atom Count 0.0
Molecular Complexity 792.0
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 395.35
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 4.0
Iupac Name [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol 0.7259052000000004
Inchi InChI=1S/C10H17N7O8S/c11-6-14-5-3(2-25-8(19)16-26(22,23)24)13-7(12)17-1-4(18)10(20,21)9(5,17)15-6/h3-5,18,20-21H,1-2H2,(H2,12,13)(H,16,19)(H3,11,14,15)(H,22,23,24)/t3-,4-,5-,9-/m0/s1
Smiles C1[C@@H](C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)O
Xlogp -6.1
Defined Bond Stereocenter Count 0.0
Molecular Formula C10H17N7O8S

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agave Aurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ajuga Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Alstroemeria Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Astragalus Tragacantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Baphia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Callistemon Viminalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cissus Pallidiflorus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Crataegus Davisii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Crinum Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Cupressus Lawsoniana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Emilia Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Encephalartos Altensteinii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Eria Foetida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Eupatorium Havanense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Euphorbia Kamerunica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Euphorbia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Excoecaria Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Gardenia Collinsae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Grindelia Acutifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Gymnosporia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Jungermannia Hyalina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Kobresia Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Ligularia Muliensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Litsea Aciculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Litsea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Marrubium Alysson (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Melampodium Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Pausinystalia Mayumbensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Pentzia Incana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Pronephrium Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Selliguea Feei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Shuteria Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 38. Outgoing r'ship FOUND_IN to/from Simaba Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 39. Outgoing r'ship FOUND_IN to/from Stevia Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients
  • 40. Outgoing r'ship FOUND_IN to/from Teucrium Oxylepis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 41. Outgoing r'ship FOUND_IN to/from Trifolium Subterraneum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 42. Outgoing r'ship FOUND_IN to/from Trillium Camschatcense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 43. Outgoing r'ship FOUND_IN to/from Ursinia Abrotanifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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