1,2-Methylenedioxy-9-hydroxy-10-methoxynoraporphine
PubChem CID: 5089476
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,2-Methylenedioxy-9-hydroxy-10-methoxynoraporphine, (+)-1,2-Methylenedioxy-9-hydroxy-10-methoxynoraporphine, 6a.alpha.-Noraporphin-9-ol, 10-methoxy-1,2-(methylenedioxy)-, SCHEMBL674832, HMS3351N07, (S)-11-Methoxy-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinolin-10-ol, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-10-ol, 6,7,7a,8-tetrahydro-11-methoxy-, (S)-, AAA51769 |
|---|---|
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Description | Actinodaphnine is a member of the class of compounds known as aporphines. Aporphines are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Actinodaphnine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Actinodaphnine can be found in sweet bay, which makes actinodaphnine a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol |
| Prediction Hob | 1.0 |
| Class | Aporphines |
| Xlogp | 2.4 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C18H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VYJUHRAQPIBWNV-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 1.0 |
| Synonyms | (+)-actinodaphnine, 9-Hydroxy-10-methoxy-1,2-methylenedioxynoraporphine, Actinodaphine, Actinodaphnine |
| Compound Name | 1,2-Methylenedioxy-9-hydroxy-10-methoxynoraporphine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 311.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.6338763565217396 |
| Inchi | InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3 |
| Smiles | COC1=C(C=C2CC3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)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:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Litsea Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients