Cryptodorine
PubChem CID: 11438278
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| Compound Synonyms | Cryptodorine, Norneolitsine, 5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.0^{2,10}.0^{4,8}.0^{16,23}.0^{18,22}]tricosa-1(23),2,4(8),9,16,18(22)-hexaene, 5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaene, 41787-55-7, 5,7,19,21-tetraoxa-13-azahexacyclo(10.10.1.0^(2,10).0^(4,8).0^(16,23).0^(18,22))tricosa-1(23),2,4(8),9,16,18(22)-hexaene, 5,7,19,21-tetraoxa-13-azahexacyclo(10.10.1.02,10.04,8.016,23.018,22)tricosa-1(23),2,4(8),9,16,18(22)-hexaene, CHEBI:174959, 1,2:9,10-Bismethylenedioxynoraporphine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCCC5CC6CCCC6C(C3CC2C1)C54 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | CNCCcccOCOc5cc9-cc%13cC%17)ccc6OCO5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Aporphines |
| Description | Alkaloid from the leaves of Laurus nobilis (bay laurel). Cryptodorine is found in tea, sweet bay, and herbs and spices. |
| Scaffold Graph Node Level | C1CC2CC3OCOC3C3C4CC5OCOC5CC4CC(N1)C23 |
| 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 | 5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaene |
| Class | Aporphines |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H15NO4 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)-c1c3c(cc4c1C(C2)NCC4)OCO3 |
| Inchi Key | OMIDMWVBRZAVMK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 1,2:9,10-Bismethylenedioxynoraporphine, Cryptodorine, Norneolitsine, (+)-cryptodorine |
| Substituent Name | Aporphine, Benzylisoquinoline, Phenanthrene, Benzoquinoline, Tetrahydroisoquinoline, Quinoline, Naphthalene, Benzodioxole, Aralkylamine, Benzenoid, Oxacycle, Azacycle, Organoheterocyclic compound, Secondary amine, Ether, Secondary aliphatic amine, Acetal, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1 |
| Compound Name | Cryptodorine |
| Kingdom | Organic compounds |
| Exact Mass | 309.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 309.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H15NO4/c1-2-19-12-3-10-5-13-14(21-7-20-13)6-11(10)17-16(12)9(1)4-15-18(17)23-8-22-15/h4-6,12,19H,1-3,7-8H2 |
| Smiles | C1CNC2CC3=CC4=C(C=C3C5=C2C1=CC6=C5OCO6)OCO4 |
| 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 Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all