Bocconoline
PubChem CID: 181121
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| Compound Synonyms | Bocconoline, 32906-88-0, (1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol, 1322007-90-8, (1,2-dimethoxy-12-methyl-13H-(1,3)benzodioxolo(5,6-c)phenanthridin-13-yl)methanol, SCHEMBL3181943, CHEMBL4754766, DTXSID90954563, FS-8447, DA-51286, HY-150058, CS-0567642, E80183, (1,2-Dimethoxy-12-methyl-12,13-dihydro-9H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol, [1,3]Benzodioxolo[5,6-c]phenanthridine-13- methanol,12,13-dihydro-1,2-dimethoxy-12- methyl-, {17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-yl}methanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | OCCcc-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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H21NO5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GKBDCSXIKLSKMH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -6.098 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.373 |
| Synonyms | bocconoline |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c1cOCO1, cN(C)C, cOC |
| Compound Name | Bocconoline |
| Prediction Hob Swissadme | 1.0 |
| 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 |
| Esol | -4.685211542857143 |
| Inchi | InChI=1S/C22H21NO5/c1-23-16(10-24)20-13(6-7-17(25-2)22(20)26-3)14-5-4-12-8-18-19(28-11-27-18)9-15(12)21(14)23/h4-9,16,24H,10-11H2,1-3H3 |
| Smiles | CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)CO |
| 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 Macleaya Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all