Flacourtin
PubChem CID: 13889568
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| Compound Synonyms | Flacourtin, CHEBI:176003, 3-Hydroxy-4-(hydroxymethyl)phenyl b-D-glucopyranoside 6-benzoate, 9CI, [3,4,5-trihydroxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OCcccccc6O)))OCOCCOC=O)cccccc6)))))))))CCC6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from the bark of an Indian medicinal plant, Flacourtia indica. Flacourtin is found in herbs and spices and fruits. |
| Scaffold Graph Node Level | OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O9 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1 |
| Inchi Key | YUHCIIZKQMLHKK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 3-Hydroxy-4-(hydroxymethyl)phenyl b-D-glucopyranoside 6-benzoate, 9CI, 3-Hydroxy-4-(hydroxymethyl)phenyl b-D-glucopyranoside 6-benzoate, 9ci, {3,4,5-trihydroxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl}methyl benzoic acid, flacourtin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO, cOC(C)OC |
| Compound Name | Flacourtin |
| Kingdom | Organic compounds |
| Exact Mass | 406.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 406.4 |
| Gi Absorption | False |
| 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/C20H22O9/c21-9-12-6-7-13(8-14(12)22)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2 |
| Smiles | C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=CC(=C(C=C3)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Phenolic glycosides |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138; ISBN:9788190115155