CID 14055547
PubChem CID: 14055547
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| Compound Synonyms | 6'-O-Galloylsucrose |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC(CC2CCCCC2)C1)C1CCCCC1 |
| Deep Smiles | OCCOCOCCO))OCCC5O))O))COC=O)cccO)ccc6)O))O))))))))))))CCC6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from commercial Chinese rhubarb (Rheum subspecies). 6'-O-Galloylsucrose is found in green vegetables. |
| Scaffold Graph Node Level | OC(OCC1CCC(OC2CCCCO2)O1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -3.1 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H26O15 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCC(OC2CCCCO2)O1)c1ccccc1 |
| Inchi Key | WIFUDQQHRFOMBC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | 6'-O-Galloylsucrose, [3,4-Dihydroxy-5-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl 3,4,5-trihydroxybenzoic acid, 6'-o-galloylsucrose |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)OC(C)(C)OC, cC(=O)OC, cO |
| Compound Name | CID 14055547 |
| Kingdom | Organic compounds |
| Exact Mass | 494.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.127 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 494.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C19H26O15/c20-3-9-12(25)14(27)15(28)18(32-9)34-19(5-21)16(29)13(26)10(33-19)4-31-17(30)6-1-7(22)11(24)8(23)2-6/h1-2,9-10,12-16,18,20-29H,3-5H2 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Galloyl esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:ISBN:9788185042138