Magnoflorine
PubChem CID: 73337
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| Compound Synonyms | Magnoflorine, (+)-Magnoflorine, 2141-09-5, Escholine, Escholin, Thalictrine, Thalictrin, (S)-magnoflorine, CHEBI:6641, NI8K6962K4, UNII-NI8K6962K4, DTXSID90943972, 6a-alpha-Aporphinium, 1,11-dihydroxy-2,10-dimethoxy-6-methyl-, 4H-Dibenzo(de,g)quinolinium, 5,6,6a,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-,(6aS)-, 5,6,6aS,7-tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-4H-dibenzo[de,g]quinolinium, (6aS)-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolinium, (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol, (6AS)-5,6,6A,7-TETRAHYDRO-1,11-DIHYDROXY-2,10-DIMETHOXY-6,6-DIMETHYL-4H-DIBENZO(DE,G)QUINOLINIUM, (6aS)-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolinium, MFCD09031380, alpha-MAGNOFLORINE, MAGNOFLORINE [MI], .ALPHA.-MAGNOFLORINE, CHEMBL235428, Magnoflorine, >=98% (HPLC), DTXCID601372329, HY-N0334, s9089, AKOS032948336, CCG-267949, 1ST157266, CS-0008895, NS00093888, C09581, Q15426208, Magnoflorine (iodide), -Magnoflorine (iodide), Thalictrine (iodide), 5,6,6a(S),7-Tetrahydro-1,11-dihydroxy-2,10-dimethoxy-6,6-dimethyl-4H-dibenzo[de,g]quinolinium chloride |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Isoquinoline alkaloids, Aporphine alkaloids |
| Deep Smiles | COccccc-ccO)cOC))ccc6[C@H]C%10)[N+]C)C)CC6))))))))))c6O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., Q9Z1B7 |
| Iupac Name | (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YLRXAIKMLINXQY-ZDUSSCGKSA-O |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -0.094 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.552 |
| Synonyms | escholine, escholine(magnoflorine), magno-florine, magnoflorine, thalictrin, thalictrine |
| Esol Class | Soluble |
| Functional Groups | C[N+](C)(C)C, cO, cOC |
| Compound Name | Magnoflorine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 342.171 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9123730000000005 |
| Inchi | InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Acnistus Arborescens (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anamirta Cocculus (Plant) Rel Props:Reference:ISBN:9789327275590 - 3. Outgoing r'ship
FOUND_INto/from Aquilegia Moorcroftiana (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Aquilegia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Aristolochia Bracteolata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788172362089; ISBN:9788172363130; ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Aristolochia Contorta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aristolochia Debilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
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FOUND_INto/from Aristolochia Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 11. Outgoing r'ship
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FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
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FOUND_INto/from Berberis Kawakamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
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FOUND_INto/from Chionographis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
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FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042114 - 27. Outgoing r'ship
FOUND_INto/from Cocculus Trilobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 29. Outgoing r'ship
FOUND_INto/from Consolida Regalis (Plant) Rel Props:Reference:ISBN:9788172362133 - 30. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
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FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Coptis Teetoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
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FOUND_INto/from Garcinia Paucinervis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Reference:ISBN:9789327275590 - 54. Outgoing r'ship
FOUND_INto/from Helleborus Viridis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300 - 55. Outgoing r'ship
FOUND_INto/from Hylomecon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Reference:ISBN:9788185042138 - 57. Outgoing r'ship
FOUND_INto/from Hypecoum Pendulum (Plant) Rel Props:Reference:ISBN:9788172362300 - 58. Outgoing r'ship
FOUND_INto/from Hypoestes Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
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FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
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FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 90. Outgoing r'ship
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FOUND_INto/from Thalictrum Dasycarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 94. Outgoing r'ship
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FOUND_INto/from Tiliacora Triandra (Plant) Rel Props:Reference:ISBN:9788185042138 - 100. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 101. Outgoing r'ship
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