N-Methylactinodaphnine
PubChem CID: 4440434
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | N-Methylactinodaphnine, (+)-Cassythicine, 17-methoxy-11-methyl-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, C09389, CHEMBL464528, 17-methoxy-11-methyl-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, N-Methyl-actinodaphnine, 9-Hydroxy-10-methoxy-1,2-methylenedioxyaporphine, AC1L9CEZ, FAA89028, 1,2-methylenedioxy-9-hydroxy-10-methoxyaporphine, AE-508/21134003 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccc-ccOCOc5ccc9CCc%13cc%17O)))))NC)CC6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Description | Alkaloid from Laurus nobilis (bay laurel). Cassythicine is found in tea, sweet bay, and herbs and spices. |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-methoxy-11-methyl-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 |
| Class | Aporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H19NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 |
| Inchi Key | MPWZJVCAMFAIGV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (+)-Cassythicine, 9-Hydroxy-10-methoxy-1,2-methylenedioxyaporphine, Cassythicine, N-Methylactinodaphnine, N-Methyl-actinodaphnine, n-methyl-actinodaphnin, n-methylactinodaphnine |
| Substituent Name | Aporphine, Benzylisoquinoline, Phenanthrene, Benzoquinoline, 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 |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cO, cOC |
| Compound Name | N-Methylactinodaphnine |
| Kingdom | Organic compounds |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3 |
| Smiles | CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)O)OCO3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aporphines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cassytha Filiformis (Plant) Rel Props:Reference:ISBN:9788172363130 - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Litsea Glutinosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363130