CID 162887352
PubChem CID: 162887352
Connections displayed (default: 10).
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| Topological Polar Surface Area | 184.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C46H69NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTTACMNCQPVUOH-SMNOLJNPSA-N |
| Fcsp3 | 0.8478260869565217 |
| Logs | -3.791 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.22 |
| Compound Name | CID 162887352 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 843.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 843.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 844.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.940722400000003 |
| Inchi | InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)29(5)16-26(2)24-47-44)56-43(21-25,55-35)22-28(4)39-27(3)11-13-45(52,59-39)41(51)36-20-34-33(53-36)18-30(6)46(57-34)15-14-42(60-46)12-7-8-32(54-42)10-9-31(48)19-38(49)50/h7-10,25-27,29-37,39-41,47-48,51-52H,4,11-24H2,1-3,5-6H3,(H,49,50)/t25-,26+,27-,29-,30+,31-,32-,33+,34+,35+,36-,37+,39-,40+,41+,42-,43-,44-,45+,46-/m0/s1 |
| Smiles | C[C@H]1CC[C@@](O[C@@H]1C(=C)C[C@@]23C[C@H](C[C@@H](O2)[C@@H]4[C@H](O3)C[C@]5(O4)[C@H](C[C@H](CN5)C)C)C)([C@@H]([C@@H]6C[C@@H]7[C@H](O6)C[C@H]([C@]8(O7)CC[C@@]9(O8)CC=C[C@H](O9)C=C[C@@H](CC(=O)O)O)C)O)O |
| Nring | 9.0 |
| 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 Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Pronephrium Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Selliguea Feei (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Shuteria Involucrata (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Simaba Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Stevia Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients - 39. Outgoing r'ship
FOUND_INto/from Teucrium Oxylepis (Plant) Rel Props:Source_db:cmaup_ingredients - 40. Outgoing r'ship
FOUND_INto/from Trifolium Subterraneum (Plant) Rel Props:Source_db:cmaup_ingredients - 41. Outgoing r'ship
FOUND_INto/from Trillium Camschatcense (Plant) Rel Props:Source_db:cmaup_ingredients - 42. Outgoing r'ship
FOUND_INto/from Ursinia Abrotanifolia (Plant) Rel Props:Source_db:cmaup_ingredients