Phenethyl 6-galloylglucoside
PubChem CID: 468285
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| Compound Synonyms | Phenethyl 6-galloylglucoside, CHEBI:191524, (3,4,5-trihydroxy-6-phenethyloxy-tetrahydropyran-2-yl)methyl 3,4,5-trihydroxybenzoate, 2-Phenylethanol-O-(6-O-galloyl)-B-D-glucopyranoside, [3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CCCC2CCCCC2)C1)C1CCCCC1 |
| Np Classifier Class | Phenylethanoids |
| Deep Smiles | OCCO)CCOC=O)cccO)ccc6)O))O))))))))OCC6O))OCCcccccc6 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from Rosa damascena (damask rose). Phenethyl 6-galloylglucoside is found in herbs and spices and green vegetables. |
| Scaffold Graph Node Level | OC(OCC1CCCC(OCCC2CCCCC2)O1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Class | Benzene and substituted derivatives |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.5 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O10 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCCC(OCCc2ccccc2)O1)c1ccccc1 |
| Inchi Key | ZMYPTBCSUJAIQL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | Phenethyl 6-galloylglucoside, [3,4,5-Trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid, 2-phenylethanol-o-(6-o-galloyl)-β-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, cC(=O)OC, cO |
| Compound Name | Phenethyl 6-galloylglucoside |
| Kingdom | Organic compounds |
| Exact Mass | 436.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 436.4 |
| 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/C21H24O10/c22-13-8-12(9-14(23)16(13)24)20(28)30-10-15-17(25)18(26)19(27)21(31-15)29-7-6-11-4-2-1-3-5-11/h1-5,8-9,15,17-19,21-27H,6-7,10H2 |
| Smiles | C1=CC=C(C=C1)CCOC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)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 | Phenylethanoids (C6-C2) |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:ISBN:9788172363178