8-O-Methyloblongine
PubChem CID: 131751584
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| Compound Synonyms | 8-O-Methyloblongine, (-)-8-O-Methyloblongine, CHEBI:171909, 4-[(7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6CCcccccc6))O))))))[N+]CC6))C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Description | Alkaloid from stems of Litsea cubeba (mountain pepper). 8-O-Methyloblongine is found in fruits. |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenol |
| Class | Isoquinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzylisoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26NO3+ |
| Scaffold Graph Node Bond Level | c1ccc(CC2[NH2+]CCc3ccccc32)cc1 |
| Inchi Key | QZJMBSSODVCTRD-UHFFFAOYSA-O |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | (-)-8-O-Methyloblongine, 8-O-Methyloblongine, 8-o-methyloblongine |
| Esol Class | Moderately soluble |
| Functional Groups | C[N+](C)(C)C, cO, cOC |
| Compound Name | 8-O-Methyloblongine |
| Kingdom | Organic compounds |
| Exact Mass | 328.191 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 328.191 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H25NO3/c1-21(2)12-11-15-7-10-18(23-3)20(24-4)19(15)17(21)13-14-5-8-16(22)9-6-14/h5-10,17H,11-13H2,1-4H3/p+1 |
| Smiles | C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)OC)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzylisoquinolines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.751559