2, 3-(S)-Hexahydroxydiphenoyl-D-glucose
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL458193 | |
| PubChem: | 14035453 | |
| IUPAC: | (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 | |
| Standard 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 | |
| Standard InChI Key: | GEAGRKQCZVLNAU-NNIZZFLASA-N | |
| SMILES: | OC[C@H]1OC(O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O | |
Molecular propeties
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| AlogP: | -1.28 | |
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| Hydrogen bonds acceptors: | 14 | |
| Hydrogen bonds donors: | 9 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 4 | |
| Molecular Weight: | 482.07 | |
| Topological polar surface area: | 244 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.3 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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