Oxynarcotine
PubChem CID: 5320347
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| Compound Synonyms | Oxynarcotine, Nornarceine, 483-89-6, 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid, Nornarceine-13CD3, SCHEMBL11790808, DTXSID301117483, AAA48389, 2,3-dimethoxy-6-(2-{4-methoxy-6-[2-(methylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)benzoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2CCCC2C1)C1CCCCC1 |
| Deep Smiles | CNCCcccOCOc5cc9CC=O)cccccc6C=O)O)))OC)))OC)))))))))OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | OC(CC1CCC2OCOC2C1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethoxy-6-[2-[4-methoxy-6-[2-(methylamino)ethyl]-1,3-benzodioxol-5-yl]acetyl]benzoic acid |
| Prediction Hob | 1.0 |
| Class | Stilbenes |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.0 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H25NO8 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccc2c(c1)OCO2)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLKPKUBRBLNOSC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.411 |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Logd | 1.202 |
| Synonyms | Nornarceine, 2,3-Dimethoxy-6-(2-{4-methoxy-6-[2-(methylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)benzoate, nornarceine |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1, cC(=O)O, cC(C)=O, cOC |
| Compound Name | Oxynarcotine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 431.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 431.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 431.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.147685812903227 |
| Inchi | InChI=1S/C22H25NO8/c1-23-8-7-12-9-17-21(31-11-30-17)19(28-3)14(12)10-15(24)13-5-6-16(27-2)20(29-4)18(13)22(25)26/h5-6,9,23H,7-8,10-11H2,1-4H3,(H,25,26) |
| Smiles | CNCCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Stilbenes |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Papaver Sommiferum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sophora Moorcroftiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all