11,11-Dihydroxysaxitoxin
PubChem CID: 102411284
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| Compound Synonyms | 11,11-Dihydroxysaxitoxin, ((3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo(1,2-c)purin-4-yl)methyl carbamate, ((3aS,4R,10aS)-9,9,10,10-tetrahydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo(1,2-c)purin-4-yl)methyl carbamate, ((3aS,4R,10aS)-9,9,10,10-tetrahydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl)methyl carbamate, [(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate, 11,11-Dihydroxy-saxitoxin, DTXSID801022154, DTXSID901046618 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| Prediction Hob | 0.0 |
| Xlogp | -6.4 |
| Molecular Formula | C10H17N7O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYQBNFCPVJEXBA-GWWBTZNMSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.605 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.659 |
| Compound Name | 11,11-Dihydroxysaxitoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 331.124 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.124 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 331.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.0823082 |
| Inchi | InChI=1S/C10H17N7O6/c11-5-15-4-3(1-23-7(13)18)14-6(12)17-2-8(19,20)10(21,22)9(4,17)16-5/h3-4,19-22H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t3-,4-,9-/m0/s1 |
| Smiles | C1C(C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)N)N)(O)O)(O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Aurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ajuga Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Alstroemeria Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Astragalus Tragacantha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Baphia Nitida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Callistemon Viminalis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cissus Pallidiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Crataegus Davisii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Crinum Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Cupressus Lawsoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Emilia Sonchifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Encephalartos Altensteinii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Eria Foetida (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Eupatorium Havanense (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Euphorbia Kamerunica (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Euphorbia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Excoecaria Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Gardenia Collinsae (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Grindelia Acutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Gymnosporia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Jungermannia Hyalina (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Kobresia Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Ligularia Muliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Litsea Aciculata (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Litsea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Marrubium Alysson (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Melampodium Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Pausinystalia Mayumbensis (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Pentzia Incana (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Pronephrium Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Selliguea Feei (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Shuteria Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Simaba Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Stevia Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients - 40. Outgoing r'ship
FOUND_INto/from Teucrium Oxylepis (Plant) Rel Props:Source_db:cmaup_ingredients - 41. Outgoing r'ship
FOUND_INto/from Trifolium Subterraneum (Plant) Rel Props:Source_db:cmaup_ingredients - 42. Outgoing r'ship
FOUND_INto/from Trillium Camschatcense (Plant) Rel Props:Source_db:cmaup_ingredients - 43. Outgoing r'ship
FOUND_INto/from Ursinia Abrotanifolia (Plant) Rel Props:Source_db:cmaup_ingredients