Ponganone IX
PubChem CID: 15160710
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| Compound Synonyms | Ponganone IX, 3-(1,3-Benzodioxol-5-yl)-3-methoxy-1-(4-methoxy-5-benzofuranyl)-1-propanone, LMPK12120584, 3-(1,3-benzodioxol-5-yl)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)propan-1-one, 142608-95-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCC2CCCC2C1)C1CCC2CCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COCcccccc6)OCO5))))))))CC=O)cccccc6OC)))cco5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(CCC1CCC2OCOC2C1)C1CCC2OCCC2C1 |
| Classyfire Subclass | Butyrophenones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)propan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccc2c(c1)OCO2)c1ccc2occc2c1 |
| Inchi Key | RANWLOKZQCJYQF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | ponganone 9, ponganone ix |
| Esol Class | Moderately soluble |
| Functional Groups | COC, c1cOCO1, cC(C)=O, cOC, coc |
| Compound Name | Ponganone IX |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| 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/C20H18O6/c1-22-18(12-3-5-17-19(9-12)26-11-25-17)10-15(21)13-4-6-16-14(7-8-24-16)20(13)23-2/h3-9,18H,10-11H2,1-2H3 |
| Smiles | COC1=C(C=CC2=C1C=CO2)C(=O)CC(C3=CC4=C(C=C3)OCO4)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788185042145