Isodomesticine
PubChem CID: 69523059
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| Compound Synonyms | Isodomesticine, (+)-1-Methoxy-2-hydroxy-9,10-methylenedioxyaporphine, SCHEMBL5659112, CHEBI:175149, 2-Hydroxy-1-methoxy-9,10-methylenedioxyaporphine, 19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-18-ol |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Description | Alkaloid from the leaves of Laurus nobilis (bay laurel). Isodomesticine is found in tea, sweet bay, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 19-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-18-ol |
| Nih Violation | False |
| Class | Aporphines |
| Xlogp | 2.9 |
| Superclass | Alkaloids and derivatives |
| Is Pains | False |
| Molecular Formula | C19H19NO4 |
| Inchi Key | OGJUMNZGTZWIBO-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (+)-1-Methoxy-2-hydroxy-9,10-methylenedioxyaporphine, 2-Hydroxy-1-methoxy-9,10-methylenedioxyaporphine, Isodomesticine |
| Substituent Name | Aporphine, Benzylisoquinoline, Phenanthrene, Benzoquinoline, 2-naphthol, Tetrahydroisoquinoline, Quinoline, Naphthalene, Methoxyphenol, Benzodioxole, Anisole, Aralkylamine, Alkyl aryl ether, Benzenoid, Tertiary aliphatic amine, Tertiary amine, Oxacycle, Azacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Aromatic heteropolycyclic compound |
| Compound Name | Isodomesticine |
| Kingdom | Organic compounds |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C19H19NO4/c1-20-4-3-10-6-14(21)19(22-2)18-12-8-16-15(23-9-24-16)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3 |
| Smiles | CN1CCC2=CC(=C(C3=C2C1CC4=CC5=C(C=C43)OCO5)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Aporphines |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all