(+)-Xanthoplanine
PubChem CID: 5315336
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| Compound Synonyms | (+)-Xanthoplanine, GAA87288, 1,2,10-Trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol, 5-hydroxy-4,15,16-trimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-10-ium |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Description | Quaternary alkaloid from Litsea cubeba (mountain pepper). Xanthoplanine is found in fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Xlogp | 3.1 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C21H26NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | FGUCOPALAZXICJ-UHFFFAOYSA-O |
| Fcsp3 | 0.4285714285714285 |
| Logs | 0.314 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.925 |
| Synonyms | (+)-Xanthoplanine, Xanthoplanine |
| Substituent Name | Aporphine, Benzylisoquinoline, Phenanthrene, Benzoquinoline, Tetrahydroisoquinoline, Quinoline, Naphthalene, Methoxyphenol, Anisole, Alkyl aryl ether, Benzenoid, Quaternary ammonium salt, Azacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Organic cation, Aromatic heteropolycyclic compound |
| Compound Name | (+)-Xanthoplanine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.186 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 356.186 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.121278861538462 |
| Inchi | InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1 |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Aporphines |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Zanthoxylum Planispinum (Plant) Rel Props:Source_db:cmaup_ingredients