Jatrorrhizine
PubChem CID: 72323
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| Compound Synonyms | Jatrorrhizine, 3621-38-3, neprotin, jateorrhizine, 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol, Yatrorizine, 3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium, 7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium, 091S1F8V5Q, EINECS 222-817-3, JATRORRHIZINE [MI], CHEBI:6087, CHEMBL251055, DTXSID40189767, GNF-PF-220, 3-Hydroxy-2,9,10-trimethoxy-5,6-dihydroisoquinolino-[3,2-a]isoquinolin-7-ium, Neprotine, 5,6-Dihydro-3-hydroxy-2,9,10-trimethoxydibenzo[a,g]quinolizinium, 5,6-DIHYDRO-3-HYDROXY-2,9,10-TRIMETHOXYDIBENZO(A,G)QUINOLIZINIUM, NSC150445, NSC209410, NSC645313, Jatrochizine, Jatrorhizine, Jatrorrhizine?, UNII-091S1F8V5Q, 2,9,10-trimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-3-ol, 2,9,10-trimethoxy-6,7-dihydro-5H-isoquinolino(2,1-b)isoquinolin-7-ium-3-one, 2,9,10-trimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one, Dibenzo[a,g]quinolizinium, 5,6-dihydro-3-hydroxy-2,9,10-trimethoxy-, Jatrorrhizine (Neprotine), MLS000563433, SCHEMBL564128, MEGxp0_001765, DTXCID00112258, HMS2224L17, HMS3354I18, HMS3885O10, HY-N0749, BDBM50226670, s3884, AKOS015896759, CCG-267897, NCGC00247622-01, 1ST40301, FJ178068, NCI60_042074, SMR000232285, DB-050230, CS-0009780, NS00029996, C09553, AE-508/21133010, AE-508/21133011, AL-466/21199009, Q10910369, 7,8,13,13a-tetrahydro-3-hydroxy-2,9,10-trimethoxyberbinium, 5,6-dihydro-3-hydroxy-2,9,10-trimethoxy-dibenzo[a,g]quinolizinium, 7,8,13,13, A-Tetradehydro-3-hydroxy-2,9,10-trimethoxyberbinium, 2,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium-3-ol, Berbinium, 7,8,13,13a-tetradehydro-3-hydroxy-2,9,10-trimethoxy- (8CI), 2,9,10-Trimethoxy-5,6-dihydro-7lambda~5~-isoquino[3,2-a]isoquinolin-3-ol hydrochloride, 222-817-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccc-cccccccc6c[n+]%10CCc%14cc%18O)))))))))OC)))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CCCCC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08684, P02545, B2RXH2, Q16637, P10636, P10253, P97697, O97447, P51450, P06746, P04062, P03070, Q96KQ7, C4YTQ8, P39748, Q9UNA4, O94925, Q77YF9, Q9NUW8, P43351, Q9NR56, P03469 |
| Iupac Name | 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT109, NPT483, NPT48, NPT93, NPT51, NPT60, NPT59, NPT1274 |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXTLAHSTUOXGQF-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -4.629 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.872 |
| Synonyms | jateorrhizine, jatrorhizine, jatrorrhizine |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC, c[n+](c)C |
| Compound Name | Jatrorrhizine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.139 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 338.139 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6293746000000002 |
| Inchi | InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 |
| Smiles | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC |
| Nring | 5.0 |
| 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 Acronychia Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Saponaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Anaxagorea Luzonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Androsace Septentrionalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20645832 - 6. Outgoing r'ship
FOUND_INto/from Argyreia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artocarpus Incisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Astragalus Trojanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Berberis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Berberis Aristata (Plant) Rel Props:Reference:Standardization of Single Drugs of Unani Medicine Part - III - 11. Outgoing r'ship
FOUND_INto/from Berberis Asiatica (Plant) Rel Props:Reference:ISBN:9770972795006 - 12. Outgoing r'ship
FOUND_INto/from Berberis Chitria (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084; ISBN:9788185042145 - 13. Outgoing r'ship
FOUND_INto/from Berberis Diaphana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Berberis Dubia (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Berberis Floribunda (Plant) Rel Props:Reference:ISBN:9770972795006 - 16. Outgoing r'ship
FOUND_INto/from Berberis Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Berberis Julianae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Berberis Lambertii (Plant) Rel Props:Reference:ISBN:9770972795006 - 20. Outgoing r'ship
FOUND_INto/from Berberis Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Berberis Pachyacantha (Plant) Rel Props:Reference:ISBN:9788185042053 - 22. Outgoing r'ship
FOUND_INto/from Berberis Poiretii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Berberis Potaninii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Berberis Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Berberis Tinctoria (Plant) Rel Props:Reference:ISBN:9770972795006 - 26. Outgoing r'ship
FOUND_INto/from Berberis Virescens (Plant) Rel Props:Reference:ISBN:9770972795006 - 27. Outgoing r'ship
FOUND_INto/from Berberis Vulgaris (Plant) Rel Props:Reference:ISBN:9780387706375 - 28. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Calocephalus Knappii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Chrysanthemum Myconis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Coptis Gulinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Coptis Linearisepala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Coptis Omeiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Coptis Teetoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Corydalis Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Coscinium Fenestratum (Plant) Rel Props:Reference:ISBN:9788185042114 - 45. Outgoing r'ship
FOUND_INto/from Croton Regelianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Cussonia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Dunaliella Salina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Erythrina Chiriquensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Euphorbia Broteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Euphorbia Fortissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Fibraurea Tinctoria (Plant) Rel Props:Source_db:npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Jateorhiza Palmata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 55. Outgoing r'ship
FOUND_INto/from Lathyrus Aphaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Ligularia Nelumbifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Mahonia Napaulensis (Plant) Rel Props:Reference:ISBN:9780387706375 - 59. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Nandina Domestica (Plant) Rel Props:Reference:ISBN:9788185042053 - 61. Outgoing r'ship
FOUND_INto/from Notholaena Schaffneri (Plant) Rel Props:Source_db:cmaup_ingredients - 62. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Phelipanche Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Phoradendron Reichenbachianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Pilosocereus Chrysacanthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Plectranthus Ernstii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Pseudofumaria Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 73. Outgoing r'ship
FOUND_INto/from Radula Voluta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 74. Outgoing r'ship
FOUND_INto/from Sideritis Ferrensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 75. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 76. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 77. Outgoing r'ship
FOUND_INto/from Stephania Viridiflavens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 78. Outgoing r'ship
FOUND_INto/from Tephrosia Falciformis (Plant) Rel Props:Source_db:npass_chem_all - 79. Outgoing r'ship
FOUND_INto/from Thalictrum Alpinum (Plant) Rel Props:Reference:ISBN:9788185042114 - 80. Outgoing r'ship
FOUND_INto/from Thalictrum Atriplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 81. Outgoing r'ship
FOUND_INto/from Thalictrum Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 82. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 83. Outgoing r'ship
FOUND_INto/from Thalictrum Glandulosissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 84. Outgoing r'ship
FOUND_INto/from Thalictrum Javanicum (Plant) Rel Props:Reference:ISBN:9788185042114 - 85. Outgoing r'ship
FOUND_INto/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 86. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 87. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 88. Outgoing r'ship
FOUND_INto/from Thalictrum Petaloideum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 89. Outgoing r'ship
FOUND_INto/from Thalictrum Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 90. Outgoing r'ship
FOUND_INto/from Theobroma Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 91. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 92. Outgoing r'ship
FOUND_INto/from Tinospora Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 93. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference:ISBN:9788172363130 - 94. Outgoing r'ship
FOUND_INto/from Zamia Spiralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all