Angoline
PubChem CID: 189060
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Angoline, 21080-31-9, 1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine, [1,3]Benzodioxolo[5,6-c]phenanthridine, 12,13-dihydro-1,2,13-trimethoxy-12-methyl-, 1,2,13-Trimethoxy-12-methyl-12,13-dihydro-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine, AC1L4NZH, AC1Q703U, SureCN13103356, CHEBI:2721, CHEMBL4294195, SCHEMBL13103356, DTXSID90943391, HY-N7674, AKOS040763668, ( inverted exclamation markA)-Angoline, 49702-49-0, DA-50482, MS-26199, CS-0135179, C09336, G16153, Q27105779, 1,2,13-Trimethoxy-12-methyl-12,13-dihydro-9H-[1,3]benzodioxolo[5,6-c]phenanthridine, 17,18,20-trimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]henicosa-1,3,8,10,12,14,16,18-octaene |
|---|---|
| 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 | COCcc-ccN6C))cccOCOc5cc9cc%13)))))))))))))cccc6OC)))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 |
| Classyfire Subclass | Dihydrobenzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04798, P10635, Q16678, P05177, P08684, P11712, P33261 |
| Iupac Name | 1,2,13-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H21NO5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3 |
| Inchi Key | LVWAKZBZWYHYCJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | angoline |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(OC)N(c)C, cOC |
| Compound Name | Angoline |
| 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/c1-23-20-14(6-5-12-9-17-18(10-15(12)20)28-11-27-17)13-7-8-16(24-2)21(25-3)19(13)22(23)26-4/h5-10,22H,11H2,1-4H3 |
| Smiles | CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)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 Argemone Mexicana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12939038