Chelerythrine
PubChem CID: 2703
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| Compound Synonyms | chelerythrine, 34316-15-9, Toddalin, cheleritrine, Toddaline, broussonpapyrine, [1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, EINECS 251-930-0, 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, UNII-E3B045W6X0, CHEBI:78373, E3B045W6X0, 1,2-Dimethoxy-12-Methyl[1,3]benzodioxolo[5,6-C]phenanthridin-12-Ium, CHEMBL13045, 1,2-Dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridinium, 1,2-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium, 1,2-Dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridinium, 1,2-Dimethoxy-12-methyl-[1,3]dioxolo-[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium, (1,3)BENZODIOXOLO(5,6-C)PHENANTHRIDINIUM, 1,2-DIMETHOXY-12-METHYL-, 1,2-DIMETHOXY-12-METHYL(1,3)DIOXOLO)4',5':4,5)BENZO(1,2-C)PHENANTHRIDINIUM, NSC646662, 1,2-Dimethoxy-N-methyl(1,3)benzodioxolo(5,6-c)phenanthridinium chloride, Chelerytherine, Chelerythrine?, SR-01000075750, 1,2-dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridin-12-ium, CTI, Toddaline, Broussonpapyrine, Lopac-C-2932, CHELERYTHRINE [MI], Lopac0_000241, BSPBio_001558, SCHEMBL288915, CHELERYTHRINE [WHO-DD], GTPL5953, MEGxp0_001953, BDBM25524, DTXSID20861211, HMS1791N20, HMS1989N20, HMS3402N20, BCP02912, HY-N2359, STL581484, AKOS028108433, CCG-204336, FC73805, NCGC00015225-01, NCGC00015225-02, NCGC00015225-03, NCGC00015225-04, NCGC00015225-05, NCGC00015225-06, NCGC00015225-07, NCGC00162102-01, NCGC00162102-02, NCGC00162102-03, NCGC00162102-04, NCGC00162102-05, NCI60_003349, NCI60_041672, 1ST157280, DB-050176, CS-0022541, NS00089928, Q5089853, SR-01000075750-5, BRD-K87904882-001-02-3, 1,2-Dimethoxy-12-methyl-12lambda~5~-[1,3]benzodioxolo[5,6-c]phenanthridine hydrochloride, 17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),9,11,14(19),15,17,20-nonaen-21-ium, 17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-21-ium, 251-930-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6c[n+]C)cc6cccc6ccOCOc5c9 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 |
| Classyfire Subclass | Quaternary benzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10828, P19838, Q99714, P51151, Q16637, P16473, Q9NUW8, P08659, P10636, P33261, P51450, Q16665, P00352, Q9F4F7, P97697, P16050, P28482, P18054, Q03164, O97447, P15917, O15118, O75604, P42345, P15428, P40225, P08482, P04637, P10635, P08684, P11712, Q96QE3, Q16236, Q4Q090, Q92830, P13267, Q96KQ7, O15648, P83916, O15296, P39748, P05177, P11473, Q99700, O89049, P49798, P11021, n.a., O94956, Q9NPD5, Q9Y6L6, Q9P0L2, Q9UPE1, Q8TDX7, P42684, O14965, P78396, O96020, P48730, P53355, P54756, P22607, P22455, P06241, P08631, O15111, O14920, P53779, Q02750, Q13043, Q9UBE8, P19784, Q9UIK4, Q15375, Q12851, P08069, P35968, Q14680, Q13188, Q13177, Q96GD4, Q00526, P16591, P34947, P06213, P53667, Q8N4C8, Q9UQB9, Q15078, Q8N568, P29322, P43250, Q15831, Q9Y6E0, O75914, P30530, P49760, Q16832, P54762, P52564, Q12866, Q07912, P49761, Q09013, P29323, Q8WTQ7, P51617, O94804, O14733, P08581, Q9UM73, Q13882, Q00534, P49840, Q9NWZ3, P06239, Q15746, P36896, Q06187, P50613, P41240, Q9UEE5, P54753, P07332, P49841, P14616, Q9HBH9, Q13131, P51451, P50750, Q14012, Q92630, P54760, P80192, O15146, O14757, Q13554, P00533, P09769, Q86Z02, Q08881, P07948, Q5VT25, Q8NG66, Q9UGI9, P51813, Q15303, P17948, Q9H2X6, O60674, P27361, O60285, Q8TDC3, O96017, Q13555, P21709, Q05397, P36888, Q9H422, P52333, Q9Y5S2, P51955, Q99683, Q8IWQ3, Q9HCP0, Q13557, P29317, P11362, O75582, P51956, P78368, Q16566, P29320, P35916, Q8TF76, P45983, P49137, O75676, Q9HC98, P00519, P14635, P21802, P07333, P45984, Q16644, Q9Y6M4, Q8IU85, P54764, P17612, Q04759, Q9P1W9, Q86V86, Q06418, Q15418, P57059, Q86UE8, Q9BYP7, P31749, P41743, Q96SB4, Q9BXA7, P07947, P53350, P51812, P78362, Q96PF2, P43403, P31751, Q15139, Q9H4B4, Q15349, Q9BYT3, P42680, Q9Y243, Q9BZL6, P51817, Q9UK32, O43293, O96013, P17252, Q9NYY3, Q02763, P04049, Q9P286, Q13976, Q14289, Q16539, P43405, P04629, P10721, P05771, O43353, Q15759, O43318, Q16620, Q9NQU5, Q8IW41, Q13464, P53778, P12931, Q7KZI7, P05129, Q7L7X3, P42681, O00418, Q16513, O75116, O15264, Q9UL54, Q8IYT8, Q96RG2, Q05655, P42685, P07949, O00141, Q9H2K8, Q6PHR2, P16234, Q02156, P15735, Q04912, P09619, Q05513, Q9HBY8, Q9UHD2, Q86Y07, P23443, P11309, P08922, Q96BR1, P36897, Q9Y3S1, O15530, P24723, P15289, P27695, P20711, P27338, P21397, P04191, O14983, P37231, P22303, P06276 |
| Iupac Name | 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT46, NPT163, NPT149, NPT537, NPT93, NPT210, NPT50, NPT51, NPT213, NPT211, NPT94, NPT792, NPT282, NPT1119, NPT538, NPT45, NPT940, NPT151, NPT96, NPT539, NPT110, NPT109, NPT212, NPT208, NPT3166, NPT261, NPT99, NPT204, NPT439 |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H18NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLEJIEBFSOEYIV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -7.891 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.753 |
| Synonyms | chelerythrine, toddaline(chelerythrine) |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cOC, c[n+](c)C |
| Compound Name | Chelerythrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.124 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 348.124 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.4 |
| 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 | -5.265651292307693 |
| Inchi | InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 |
| Smiles | C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5 |
| 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 Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Agave Deserti (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aglaia Pyramidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Argemone Ochroleuca (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Artabotrys Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Asclepias Subulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Broussonetia Kazinoki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Celastrus Monospermus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cephalocroton Cordofanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Chaetomorpha Moniligera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Colysis Pothifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Conium Maculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Corydalis Ophiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11744296 - 21. Outgoing r'ship
FOUND_INto/from Dicranostigma Lactucoides (Plant) Rel Props:Reference:ISBN:9788185042145 - 22. Outgoing r'ship
FOUND_INto/from Diospyros Ebenum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 24. Outgoing r'ship
FOUND_INto/from Eutrochium Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Hosta Sieboldiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Hunnemannia Fumariifolia (Plant) Rel Props:Reference:ISBN:9788185042053 - 29. Outgoing r'ship
FOUND_INto/from Hylomecon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Hypecoum Pendulum (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042053 - 32. Outgoing r'ship
FOUND_INto/from Hypecoum Procumbens (Plant) Rel Props:Reference:ISBN:9788185042053 - 33. Outgoing r'ship
FOUND_INto/from Inula Salsoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Jacobaea Cannabifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Lamprocapnos Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Lappula Echinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Ligularia Sagitta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Macleaya Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Mezzettia Leptopoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Morinda Coreia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042053 - 44. Outgoing r'ship
FOUND_INto/from Passiflora Morifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Pavonia Zeylanica (Plant) Rel Props:Source_db:npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Psacalium Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Schrebera Swietenoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Senecio Gilliesi (Plant) Rel Props:Source_db:npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Solanum Spirale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Sophora Leachiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Stachys Plumosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Symphytum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Talipariti Tiliaceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Teclea Sudanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Ulex Airensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Ventilago Madraspatana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Vernonia Lilacina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Zanthoxylum Americanum (Plant) Rel Props:Reference:ISBN:9780387706375 - 64. Outgoing r'ship
FOUND_INto/from Zanthoxylum Budrunga (Plant) Rel Props:Reference:ISBN:9780387706375 - 65. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 66. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788172360818 - 68. Outgoing r'ship
FOUND_INto/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all