(-)-Oblongine
PubChem CID: 157129
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| Compound Synonyms | Oblongine, Oblongine?, (-)-Oblongine, 152230-57-4, 1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol, 1,2,3,4-Tetrahydro-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinolinium, 1,2,3,4-Tetrahydro-8-hydroxy-1-((4-hydroxyphenyl)methyl)-7-methoxy-2,2-dimethylisoquinolinium, CHEMBL457373, CHEBI:175045, DTXSID001317701, HY-N3164, KCA00801, AKOS040760601, CS-0023405, B2703-189855, 8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6O))CCcccccc6))O))))))[N+]CC6))C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Description | Quaternary alkaloid from stems of Litsea cubeba (mountain pepper). Oblongine is found in fruits. |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol |
| Class | Isoquinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzylisoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24NO3+ |
| Scaffold Graph Node Bond Level | c1ccc(CC2[NH2+]CCc3ccccc32)cc1 |
| Inchi Key | POJZOQWVMMYVBU-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 1,2,3,4-Tetrahydro-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinolinium, Oblongine?, 1,2,3,4-tetrahydro-8-Hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethylisoquinolinium, Oblongine chloride, (-)-isomer, Oblongine chloride, (+-)-isomer, Oblongine chloride, oblongine |
| Esol Class | Soluble |
| Functional Groups | C[N+](C)(C)C, cO, cOC |
| Compound Name | (-)-Oblongine |
| Kingdom | Organic compounds |
| Exact Mass | 314.176 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 314.176 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| 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/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1 |
| Smiles | C[N+]1(CCC2=C(C1CC3=CC=C(C=C3)O)C(=C(C=C2)OC)O)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