Lupanine
PubChem CID: 91471
Connections displayed (default: 10).
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| Compound Synonyms | Lupanine, 550-90-3, Lupanin, d-Lupanine, 2-Oxosparteine, (+)-Lupanine, Lupanine d-form, (+)-2-Oxosparteine, Spartein-2-one, Lupanine, (+/-)-, Lupanine, D-, UNII-183KU7535A, CHEBI:28193, 183KU7535A, LUPANINE, (+)-, (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one, 9K48888N9P, 4356-43-8, (7alpha,7aalpha,14alpha,14abeta)-dodecahydro-7,14-methano-2H,11H-dipyridol[1,2-a:1',2'-e][1,5]diazocin-11-one, 7,14-METHANO-2H,11H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-11-ONE, DODECAHYDRO-, (7S,7AR,14S,14AS)-, UNII-9K48888N9P, 15-Oxosparteine, (7alpha,7aalpha,14alpha,14abeta)-dodecahydro-7,14-methano-2H,11H-dipyridol(1,2-a:1',2'-e)(1,5)diazocin-11-one, DL-LUPANINE, (+/-)-LUPANINE, (RAC)-2-OXOSPARTEINE, LUPANINE D-FORM [MI], SCHEMBL564463, LUPANINE DL-FORM [MI], CHEMBL459396, (+/-)-2-OXOSPARTEINE, JYIJIIVLEOETIQ-XDQVBPFNSA-N, DTXSID001023908, HY-N3359, AKOS040760061, AT20203, FL65068, DA-49111, CS-0023989, NS00094225, AE-508/21133018, Q27103558, (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0?,?.0??,??]heptadecan-6-one, 7,14-METHANO-2H,11H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-11-ONE, DODECAHYDRO-, (7R,7AS,14R,14AR)-REL- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CC4CCCCC4C(C3)CC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=CCCC[C@H]N6C[C@@H]C[C@H]6CN[C@H]6CCCC6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Classyfire Subclass | Sparteine, lupanine, and related alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24N2O |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYIJIIVLEOETIQ-XDQVBPFNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.165 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.902 |
| Synonyms | (+)-lupanine, lupanine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C |
| Compound Name | Lupanine |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3752939999999994 |
| Inchi | InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1 |
| Smiles | C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Abelia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asimina Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atraphaxis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Baccharis Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Brickellia Cylindracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Calocephalus Citreus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Centaurea Maculosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Chondrodendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Clerodendrum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cordia Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Crotalaria Medicaginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Diospyros Assimilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Embelia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Embelia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Epilobium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Eria Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Eria Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Eria Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Erysimum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Erythrina Melanacantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Esenbeckia Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Euphorbia Nematocypha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Faramea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Fritillaria Stenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Genista Pichisermolliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Gymnocalycium Schickendantzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Haplophyllum Obtusifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Helichrysum Tenuifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Hypericum Styphelioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Kopsia Teoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Lemaireocereus Longispinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:ISBN:9788172362461 - 35. Outgoing r'ship
FOUND_INto/from Lupinus Angustifolius (Plant) Rel Props:Reference:ISBN:9788172362461 - 36. Outgoing r'ship
FOUND_INto/from Lupinus Luteus (Plant) Rel Props:Reference:ISBN:9788172362461 - 37. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Magnolia Coco (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Monsonia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Onopordum Acanthium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Pancratium Sickenbergeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Piper Regnellii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Pistia Stratiotes (Plant) Rel Props:Source_db:npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Plathymenia Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Polyalthia Barnesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Psychotria St (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Pteridium Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Rothia Indica (Plant) Rel Props:Reference:ISBN:9788185042138 - 51. Outgoing r'ship
FOUND_INto/from Rubus Lambertianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Sidastrum Burrerense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Simarouba Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Reference:ISBN:9788185042114 - 56. Outgoing r'ship
FOUND_INto/from Sophora Secundiflora (Plant) Rel Props:Reference:ISBN:9788185042114 - 57. Outgoing r'ship
FOUND_INto/from Spartium Junceum (Plant) Rel Props:Reference:ISBN:9788185042114 - 58. Outgoing r'ship
FOUND_INto/from Stevia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Striga Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Syzygium Polycephaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Vellozia Nanuzae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Vernonia Fagifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Yucca Recurvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all