7-Hydroxydehydroglaucine
PubChem CID: 10317002
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| Compound Synonyms | 7-Hydroxydehydroglaucine, 7-hydroxy-dehydroglaucine, CHEMBL517328, XTYGTYHSWAJTPX-UHFFFAOYSA-, 4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,13(17),14-heptaen-8-ol, InChI=1/C21H23NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,23H,6-7H2,1-5H3 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Description | Alkaloid from Annona purpurea (soncoya). 7-Hydroxydehydroglaucine is found in beverages and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-ol |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Xlogp | 4.1 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C21H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XTYGTYHSWAJTPX-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.293 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.254 |
| Synonyms | 7-Hydroxydehydroglaucine |
| Substituent Name | Aporphine, Phenanthrol, Phenanthrene, Benzoquinoline, 1-naphthol, 2-naphthol, Quinoline, Naphthalene, Dialkylarylamine, Anisole, Aralkylamine, Alkyl aryl ether, Benzenoid, Tertiary amine, Azacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Aromatic heteropolycyclic compound |
| Compound Name | 7-Hydroxydehydroglaucine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.839389103703705 |
| Inchi | InChI=1S/C21H23NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,23H,6-7H2,1-5H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1=C(C4=CC(=C(C=C43)OC)OC)O)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients