O-Methylpongamol
PubChem CID: 5319759
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | O-Methylpongamol, (Z)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one, 80158-88-9, CHEBI:169771, LMPK12120374, (Z)-3-methoxy-1-(4-methoxy-1-benzouran-5-yl)-3-phenylprop-2-en-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | CO/C=CC=O)cccccc6OC)))cco5))))))))))/cccccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC2OCCC2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H16O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2occc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZSIHEYWWIVBPP-PDGQHHTCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1052631578947368 |
| Logs | -5.719 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.764 |
| Synonyms | o-methylpongamol |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)/C=C(/c)OC, cOC, coc |
| Compound Name | O-Methylpongamol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.317173295652173 |
| Inchi | InChI=1S/C19H16O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-12H,1-2H3/b18-12- |
| Smiles | COC1=C(C=CC2=C1C=CO2)C(=O)/C=C(/C3=CC=CC=C3)\OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all