Isosalicin
PubChem CID: 12304407
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| Compound Synonyms | Isosalicin, 2-(HYDROXYMETHYL)-6-[(2-HYDROXYPHENYL)METHOXY]OXANE-3,4,5-TRIOL, FH152921 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Deep Smiles | OCCOCOCcccccc6O)))))))))CCC6O))O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from flowers of Filipendula ulmaria (meadowsweet). Isosalicin is found in tea and alcoholic beverages. |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)-6-[(2-hydroxyphenyl)methoxy]oxane-3,4,5-triol |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O7 |
| Scaffold Graph Node Bond Level | c1ccc(COC2CCCCO2)cc1 |
| Inchi Key | VBSPBYNZPRRGSB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 1-Methyl-4-cyanobenzene, 4-Cyanotoluene, 4-Methyl-benzonitrile, 4-methylbenzonitrile, 4-Methylcyanobenzene, 4-Toluenkarbonitril, 4-Tolunitrile, Benzonitrile, 4-methyl-, Nitril kyseliny p-toluylove, P-cyanotoluene, P-methylbenzonitrile, P-toluenenitrile, P-toluic nitrile, P-tolunitril, P-tolunitrile, P-toluonitrile, P-tolylnitrile, 4-Methylbenzonitrile, Nitril kyseliny P-toluylove, P-Cyanotoluene, P-Methylbenzonitrile, P-Toluenenitrile, P-Toluic nitrile, P-Tolunitril, P-Tolunitrile, P-Toluonitrile, P-Tolylnitrile, isosalicin |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)OC, cO |
| Compound Name | Isosalicin |
| Kingdom | Organic compounds |
| Exact Mass | 286.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 286.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-3-1-2-4-8(7)15/h1-4,9-18H,5-6H2 |
| Smiles | C1=CC=C(C(=C1)COC2C(C(C(C(O2)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | O-glycosyl compounds |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Reference:ISBN:9788172362300