Alstonine
PubChem CID: 441979
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| Compound Synonyms | ALSTONINE, 642-18-2, alstonin, UNII-SB0M27Q90X, CHEBI:2612, SB0M27Q90X, ALSTONINE [MI], 3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19alpha-methyl-20alpha-oxayohimbanium, Alstonine, hydroxide, inner salt, NCI60_041680, C09028, 20alpha-Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19alpha-methyl-, (4S,4aS,14aS)-1-(methoxycarbonyl)-4-methyl-4a,5,14,14a-tetrahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizin-6-ium-13-ide, methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate, 3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19a-methyl-20a-oxayohimbanium, (19alpha,20alpha)-16-(methoxycarbonyl)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide, OXAYOHIMBANIUM, 3,4,5,6,16,17-HEXADEHYDRO-16-(METHOXYCARBONYL)-19-METHYL-, INNER SALT, (19.ALPHA.,20.ALPHA.)-, Oxayohimbanium, 3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyl-, inner salt, (19alpha,20alpha)-, AC1L9C1H, methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate, serpentine (alkaloid), hydroxide inner salt, serpentine (alkaloid), (19alpha,20alpha)-isomer, serpentine (alkaloid), hydrogen tartrate (1:1) salt, CHEMBL1187439, WYTGDNHDOZPMIW-RCBQFDQVSA-N, DTXSID201115727, serpentine (alkaloid), (19alpha,20alpha)-hydroxide inner salt, AKOS040747799, HY-121002, CS-0078920, Q15708035, (19a)-3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19-methyloxayohimbanium, 3,4,5,6,16,17-Hexadehydro-16-(methoxycarbonyl)-19I+--methyl-20I+--oxayohimbanium, Methyl (19a)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylate, Methyl (19a)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylic acid, Methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylic acid, Methyl (19I+-)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylate, Methyl (19I+-)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C=CO[C@H][C@H][C@@H]6CcnC6)ccc-c6ncc5cccc6))))))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20N2O3 |
| Scaffold Graph Node Bond Level | C1=CC2Cc3c4nc5ccccc5c-4ccn3CC2CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WYTGDNHDOZPMIW-RCBQFDQVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.335 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.598 |
| Synonyms | alstonine |
| Esol Class | Soluble |
| Functional Groups | COC(=O)C(C)=COC, cn(c)C, cnc |
| Compound Name | Alstonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.065092399999999 |
| Inchi | InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Alstonia Angustiloba (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Alstonia Boonei (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Alstonia Constricta (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Alstonia Deplanchei (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Alstonia Kunii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Alstonia Lanceolifera (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Alstonia Mairei (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Alstonia Muelleriana (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Alstonia Neriifolia (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Alstonia Pittieri (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Alstonia Spathulata (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Alstonia Spectabilis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Alstonia Undulifolia (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Aristolochia Constricta (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Asclepias Vomitoria (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Cataranthus Roseus (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Catharanthus Lanceus (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Catharanthus Longifolius (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Catharanthus Ovalis (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Catharanthus Pusillus (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Digitalis Obscura (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Ipomea Obscura (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Ipomoea Obscura (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Rauvolfia Canescens (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Rauvolfia Densiflora (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Rauvolfia Hookeri (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Rauvolfia Micrantha (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Rauvolfia Pentina (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Rauvolfia Salicifolia (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:ISBN:9788185042114 - 38. Outgoing r'ship
FOUND_INto/from Rauvolfia Sumatrana (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 40. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Rauvolfia Yunnanensis (Plant) Rel Props:Reference: - 43. Outgoing r'ship
FOUND_INto/from Senecio Roseus (Plant) Rel Props:Reference: