Pongagallone B
PubChem CID: 14483496
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pongagallone B, (Z)-3-(1,3-benzodioxol-5-yl)-1-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-3-hydroxyprop-2-en-1-one, (Z)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl)-3-hydroxyprop-2-en-1-one, CHEBI:185117, LMPK12120380, 107585-62-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCC2CCCC2C1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccOC))ccc6C=O)/C=C/cccccc6)OCO5))))))))O))))))CC=CC)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCC2OCOC2C1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(1,3-benzodioxol-5-yl)-1-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-3-hydroxyprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc2c(c1)OCO2)c1ccccc1 |
| Inchi Key | SLBZGVSJTQHLIP-WQRHYEAKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | pongagallone b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c1cOCO1, cC(=O)/C=C(/c)O, cOC |
| Compound Name | Pongagallone B |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| 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/C23H24O6/c1-14(2)5-6-16-9-17(22(27-4)12-21(16)26-3)19(25)11-18(24)15-7-8-20-23(10-15)29-13-28-20/h5,7-12,24H,6,13H2,1-4H3/b18-11- |
| Smiles | CC(=CCC1=CC(=C(C=C1OC)OC)C(=O)/C=C(/C2=CC3=C(C=C2)OCO3)\O)C |
| 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:9770972795006; ISBN:9788172362461