Ponganone X
PubChem CID: 15160713
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| Compound Synonyms | Ponganone X, 3,4-Methylenedioxy-2',4',6'-trimethoxy-beta-hydroxychalcone, LMPK12120403, (Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one, 142608-96-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCC2CCCC2C1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccOC))ccc6)OC)))C=O)/C=C/cccccc6)OCO5))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCC2OCOC2C1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O7 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1 |
| Inchi Key | WGOHQWRDEQYATJ-LCYFTJDESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | ponganone 10, ponganone x |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)/C=C(/c)O, cOC |
| Compound Name | Ponganone X |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| 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 |
| Inchi | InChI=1S/C19H18O7/c1-22-12-7-17(23-2)19(18(8-12)24-3)14(21)9-13(20)11-4-5-15-16(6-11)26-10-25-15/h4-9,20H,10H2,1-3H3/b13-9- |
| Smiles | COC1=CC(=C(C(=C1)OC)C(=O)/C=C(/C2=CC3=C(C=C2)OCO3)\O)OC |
| 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 Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788185042145