Pongagallone A
PubChem CID: 14483495
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| Compound Synonyms | Pongagallone A, (Z)-1-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-3-hydroxy-3-phenylprop-2-en-1-one, (Z)-1-(2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl)-3-hydroxy-3-phenylprop-2-en-1-one, CHEBI:186989, C22H24O4, LMPK12120375, 107585-61-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccOC))ccc6C=O)/C=C/cccccc6))))))O))))))CC=CC)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-1-[2,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-3-hydroxy-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | HYEHSSXMOHMVLQ-UYRXBGFRSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | pongagallone a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(=O)/C=C(/c)O, cOC |
| Compound Name | Pongagallone A |
| Exact Mass | 352.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| 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/C22H24O4/c1-15(2)10-11-17-12-18(22(26-4)14-21(17)25-3)20(24)13-19(23)16-8-6-5-7-9-16/h5-10,12-14,23H,11H2,1-4H3/b19-13- |
| Smiles | CC(=CCC1=CC(=C(C=C1OC)OC)C(=O)/C=C(/C2=CC=CC=C2)\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