Taraxacoside
PubChem CID: 131750952
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Taraxacoside, CHEBI:168895, DTXSID801130903, [4,5-dihydroxy-2-(hydroxymethyl)-6-(5-oxooxolan-3-yl)oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate, 98449-40-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CCC(CC2CCC(C)C2)CC1 |
| Deep Smiles | OCCOCOCCOC=O)C5))))))CCC6OC=O)Ccccccc6))O)))))))))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Taraxacum officinale (dandelion). Taraxacoside is found in many foods, some of which are coffee and coffee products, alcoholic beverages, tea, and dandelion. |
| Scaffold Graph Node Level | OC1CC(OC2CCC(OC(O)CC3CCCCC3)CO2)CO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4,5-dihydroxy-2-(hydroxymethyl)-6-(5-oxooxolan-3-yl)oxyoxan-3-yl] 2-(4-hydroxyphenyl)acetate |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H22O10 |
| Scaffold Graph Node Bond Level | O=C1CC(OC2CCC(OC(=O)Cc3ccccc3)CO2)CO1 |
| Inchi Key | ZNBBYALXAQXHJE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 4,5-Dihydroxy-2-(hydroxymethyl)-6-[(5-oxooxolan-3-yl)oxy]oxan-3-yl 2-(4-hydroxyphenyl)acetic acid, taraxacoside |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O, COC(C)OC, cO |
| Compound Name | Taraxacoside |
| Kingdom | Organic compounds |
| Exact Mass | 398.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 398.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H22O10/c19-7-12-17(28-14(22)5-9-1-3-10(20)4-2-9)15(23)16(24)18(27-12)26-11-6-13(21)25-8-11/h1-4,11-12,15-20,23-24H,5-8H2 |
| Smiles | C1C(COC1=O)OC2C(C(C(C(O2)CO)OC(=O)CC3=CC=C(C=C3)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | O-glycosyl compounds |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Campylodes (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all