Allomatrine
PubChem CID: 7000681
Connections displayed (default: 10).
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| Compound Synonyms | Allomatrine, 641-39-4, (1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one, (+)-allomatrine, (1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.0?,?.0??,??]heptadecan-6-one, CHEMBL383443, DTXSID601118430, HY-N0050, AKOS040759060, DA-70713, MS-23520, CS-0007107, G16170, (1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.0(2),?.0(1)(3),(1)?]heptadecan-6-one, (7aS,13aR,13bR,13cR)-Dodecahydro-1H,5H,10H-dipyrido[2,1-f:3a(2),2a(2),1a(2)-ij][1,6]naphthyridin-10-one |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H24N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSBXGIUJOOQZMP-KYEXWDHISA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.493 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.997 |
| Compound Name | Allomatrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.375294 |
| Inchi | InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15+/m0/s1 |
| Smiles | C1C[C@@H]2[C@H]3CCCN4[C@@H]3[C@@H](CCC4)CN2C(=O)C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asimina Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Atraphaxis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Baccharis Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Maculosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Chondrodendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cordia Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Diospyros Assimilis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Embelia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Embelia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Epilobium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Eria Anomala (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Erysimum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Erythrina Melanacantha (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Esenbeckia Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Euphorbia Nematocypha (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Faramea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Gymnocalycium Schickendantzii (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Haplophyllum Obtusifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Helichrysum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Hypericum Styphelioides (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Lemaireocereus Longispinus (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Monsonia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Onopordum Acanthium (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Pancratium Sickenbergeri (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Piper Regnellii (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Plathymenia Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Pteridium Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Simarouba Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Syzygium Polycephaloides (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Vellozia Nanuzae (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Vernonia Fagifolia (Plant) Rel Props:Source_db:cmaup_ingredients