2,3-(S)-hexahydroxydiphenoyl-D-glucose
PubChem CID: 492390
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| Compound Synonyms | 2,3-(S)-hexahydroxydiphenoyl-D-glucose, octahydroxy(hydroxymethyl)[?]dione, Q4596756, 2,3,4,5,6,7,11,14-Octahydroxy-13-(hydroxymethyl)-10a,13,14,14a-tetrahydro-11H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-9,16-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2CC(C)C2CCCCC2C2CCCCC12 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OCCOCO)CCC6O))OC=O)cccO)ccc6-ccC=O)O%14))ccO)cc6O))O)))))))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Tannins |
| Description | 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione is soluble (in water) and a very weakly acidic compound (based on its pKa). 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione can be found in pomegranate, which makes 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1OC2CCOCC2OC(O)C2CCCCC2C2CCCCC12 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18O14 |
| Scaffold Graph Node Bond Level | O=C1OC2CCOCC2OC(=O)c2ccccc2-c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEAGRKQCZVLNAU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,3-Hexahydroxydiphenoylglucopyranose, 2,3(s)-hhdp-6-o-galloyl-d-glucose, 4,6-hexahydroxydiphenoyl glucose |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)O, cC(=O)OC, cO |
| Compound Name | 2,3-(S)-hexahydroxydiphenoyl-D-glucose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.07 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 482.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.679246470588237 |
| Inchi | InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2 |
| Smiles | C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O)CO)O)OC2=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Syzygium Cumini (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Terminalia Arjuna (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279