Nitidine
PubChem CID: 4501
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| Compound Synonyms | Nitidine, 6872-57-7, nitidine cation, (1,3)Benzodioxolo(5,6-c)phenanthridinium, 2,3-dimethoxy-12-methyl-, 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, NSC 146397, NITIDIN, CHEBI:7578, NITIDINE ION, UNII-933301178Z, NCIMech_000542, Neuro_000081, [1,3]Benzodioxolo[5,6-c]phenanthridinium, 2,3-dimethoxy-12-methyl-, DTXSID60218846, 933301178Z, 2,3-Dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, AC1L1IB4, 2,3-Dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridin-12-ium, 2,3-dimethoxy-12-methyl-(1,3)benzodioxolo(5,6-c)phenanthridin-12-ium, CHEMBL176008, SCHEMBL8014101, DTXCID10141337, BDBM50017566, CCG-35985, AKOS015904022, [1,3]Dioxolo[4',5':4,5]benzo[1,2-c]phenanthridinium,2,3-dimethoxy-12-methyl-, NCGC00482764-03, AC-34413, NCI60_000995, C09595, E80662, Q15425772, [1,3]Benzodioxolo[5,6-c]phenanthridinium,2,3-dimethoxy-12-methyl-, 2,3-Dimethoxy-12-methyl-9H-phenanthridino[4',3'-2,1]benzo[4,5-d]1,3-dioxolane |
|---|---|
| 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 | COcccc[n+]C)ccc6cc%10OC)))))cccc6ccOCOc5c9 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 |
| Classyfire Subclass | Benzoquinolines |
| 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 | P20711 |
| Iupac Name | 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT3166 |
| 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 | KKMPSGJPCCJYRV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -7.797 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.639 |
| Synonyms | nitidine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cOC, c[n+](c)C |
| Compound Name | Nitidine |
| 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/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 |
| Smiles | C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)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 Angelica Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bellium Bellidioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Centaurea Calcitrapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coleus Esquirolii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Consolida Hohenackeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cynara Humilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Echinosophora Koreensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Elegia Deusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Erica Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Garcinia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Grewia Asiatica (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Jacobaea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Kielmeyera Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Leucas Neufliseana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Lithospermum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Litsea Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Matricaria Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Pavonia Zeylanica (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Platonia Insignis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Reaumuria Hirtella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Salvia Munzii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Sarcococca Vagans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Senecio Densiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Sida Veronicaefolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Solanum Transcaucasicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Tecoma Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Trachelospermum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Udotea Petiolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Ulmus Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Ventilago Madraspatana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Wedelia Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Wikstroemia Chamaedaphne (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Zanthoxylum Americanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Zanthoxylum Avicennae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Zanthoxylum Budrunga (Plant) Rel Props:Reference:ISBN:9780387706375 - 40. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Zanthoxylum Clava- (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Zanthoxylum Cuspidatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Zanthoxylum Dissitum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Zanthoxylum Echinocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Zanthoxylum Flavum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Zanthoxylum Myriacanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all