13-Methoxydihydronitidine
PubChem CID: 38845
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| Compound Synonyms | 13-Methoxydihydronitidine, Nitidine pseudomethanolate, 5,6-Dihydro-6-methoxynitidine, 41349-33-1, NSC146396, Nitidine, methoxydihydro-, NSC-146396, NSC 146396, BRN 0582405, NITIDINE, METHOXYDIHYDRO, [1,6-c]phenanthridine, 12,13-dihydro-2,3,13-trimethoxy-12-methyl-, 2,3,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine, Neuro_000080, (1,3)Benzodioxolo(5,6-c)phenanthridine, 12,13-dihydro-12-methyl-2,3,13-trimethoxy-, 12,13-Dihydro-12-methyl-2,3,13-trimethoxy-(1,3)benzodioxolo(5,6-c)phenanthridine, CHEMBL488612, SCHEMBL13103359, NSC147789, NSC166741, NSC-147789, NSC-166741, (1,3)Benzodioxolo(5,6-c)phenanthridine, 12,13-dihydro-2,3,13-trimethoxy-12-methyl-, 2,3,13-Trimethoxy-12-methyl-12,13-dihydro[1,3]benzodioxolo[5,6-c]phenanthridine, NCI60_000994 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COCcccOC))ccc6-ccN%10C))cccOCOc5cc9cc%13)))))))))))))))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H21NO5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3 |
| Inchi Key | SZEOMBMBHCBJJE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 56-dihydro-6-methoxynitidine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(OC)N(c)C, cOC |
| Compound Name | 13-Methoxydihydronitidine |
| Exact Mass | 379.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 379.4 |
| 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 |
| Inchi | InChI=1S/C22H21NO5/c1-23-21-13(6-5-12-7-19-20(8-14(12)21)28-11-27-19)15-9-17(24-2)18(25-3)10-16(15)22(23)26-4/h5-10,22H,11H2,1-4H3 |
| Smiles | CN1C(C2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC)OC |
| 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 Zanthoxylum Nitidum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18816524