Licoagrodione
PubChem CID: 10360893
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| Compound Synonyms | Licoagrodione, 1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione, 1-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione, CHEBI:175570, 1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-2-(2-hydroxy-4-methoxyphenyl)ethanedione, 1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C(C)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccccc6)O))C=O)C=O)cccccc6O))CC=CC)C)))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Stilbenes |
| Description | Constituent of hairy root cultures of Glycyrrhiza glabra (licorice). Licoagrodione is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC(C1CCCCC1)C(O)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(2-hydroxy-4-methoxyphenyl)ethane-1,2-dione |
| Class | Stilbenes |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | O=C(C(=O)c1ccccc1)c1ccccc1 |
| Inchi Key | KAQKSYKCXCTGOG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-2-(2-hydroxy-4-methoxyphenyl)ethanedione, Licoagrodione, licoagrodione |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(=O)C(c)=O, cO, cOC |
| Compound Name | Licoagrodione |
| Kingdom | Organic compounds |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O6/c1-11(2)4-6-13-16(21)9-8-15(18(13)23)20(25)19(24)14-7-5-12(26-3)10-17(14)22/h4-5,7-10,21-23H,6H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)C(=O)C(=O)C2=C(C=C(C=C2)OC)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Stilbenes |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9788172363178