2,3-O-(S)-hexahydroxydiphenoyl-D-glucose
PubChem CID: 14035453
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| Compound Synonyms | CHEMBL458193, 2,3-(S)-hexahydroxydiphenoyl-D-glucose, BDBM50250987, 2, 3-(S)-hexahydroxydiphenoyl-D-glucose, 2,3-O-(S)-hexahydroxydiphenoyl-D-glucose |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (10R,13R,14R,15S)-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 |
| Xlogp | -0.6 |
| Molecular Formula | C20H18O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEAGRKQCZVLNAU-NNIZZFLASA-N |
| Fcsp3 | 0.3 |
| Logs | -0.825 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.208 |
| Compound Name | 2,3-O-(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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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/t8-,13-,16+,17-,20?/m1/s1 |
| Smiles | C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)O[C@@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)OC2=O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients