Polyfothine
PubChem CID: 14378578
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| Compound Synonyms | O-Methyloncodine, O-Methylisooncodine, XQ995N5UJF, UNII-XQ995N5UJF, 7,8-Dimethoxy-4-methyl-5H-indeno(1,2-b)pyridin-5-one, 122908-91-2, 5H-Indeno(1,2-b)pyridin-5-one, 7,8-dimethoxy-4-methyl-, 7,8-DIMETHOXY-4-METHYLINDENO[1,2-B]PYRIDIN-5-ONE, 7,8-dimethoxy-4-methylindeno(1,2-b)pyridin-5-one, CHEMBL464665, DTXSID401045603, Q15424802 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C2CCCCC12 |
| Deep Smiles | COccc-cncccc6C=O)c9cc%13OC)))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | OC1C2CCCCC2C2NCCCC12 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8-dimethoxy-4-methylindeno[1,2-b]pyridin-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H13NO3 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2-c2ncccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBIBQZUFRNYSOK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 2.0 |
| Synonyms | polyforthine, polyfothine |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cOC, cnc |
| Compound Name | Polyfothine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 255.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 255.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.225961021052631 |
| Inchi | InChI=1S/C15H13NO3/c1-8-4-5-16-14-9-6-11(18-2)12(19-3)7-10(9)15(17)13(8)14/h4-7H,1-3H3 |
| Smiles | CC1=C2C(=NC=C1)C3=CC(=C(C=C3C2=O)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Polyalthia Longifolia (Plant) Rel Props:Source_db:npass_chem_all