Norboldine
PubChem CID: 628557
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| Compound Synonyms | Norboldine, 1,10-Dimethoxy-6a-.alpha.-noraporphine-2,9-diol, 6a-.alpha.-Noraporphine-2,9-diol, 1,10-dimethoxy-, SCHEMBL14367906, KYVJVURXKAZJRK-UHFFFAOYSA-N, 2,9-Dihydroxy-1,10-dimethoxynoraporphine, 1,10-Dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol # |
|---|---|
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Description | Alkaloid from Sassafras and the leaves of Peumus boldus (boldo). Flavouring ingredient |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Xlogp | 2.3 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C18H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYVJVURXKAZJRK-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.911 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.277 |
| Synonyms | 1,10-Dimethoxy-6a-alpha-noraporphine-2,9-diol, 2,9-Dihydroxy-1,10-dimethoxynoraporphine, 6a-alpha-Noraporphine-2,9-diol, 1,10-dimethoxy-, Dimethoxy-1,10 dihydroxy-2,9 nor-aporphine, Laurolistine, Laurolitsine, Norboldine |
| Substituent Name | Aporphine, Benzylisoquinoline, Phenanthrene, Benzoquinoline, 2-naphthol, Tetrahydroisoquinoline, Quinoline, Naphthalene, Methoxyphenol, Anisole, Aralkylamine, Alkyl aryl ether, Benzenoid, Azacycle, Organoheterocyclic compound, Secondary amine, Ether, Secondary aliphatic amine, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Aromatic heteropolycyclic compound |
| Compound Name | Norboldine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4543755565217396 |
| Inchi | InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3 |
| Smiles | COC1=C(C=C2CC3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Aporphines |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lindera Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients