2-Phenyl-2-[3,4,5-Trihydroxy-6-[[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxyacetonitrile
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL1967951 | |
| PubChem: | 2180 | |
| IUPAC: | 2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile | |
| Standard InChI: | InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 | |
| Standard InChI Key: | XUCIJNAGGSZNQT-UHFFFAOYSA-N | |
| SMILES: | OCC1OC(OCC2OC(OC(c3ccccc3)C#N)C(C(C2O)O)O)C(C(C1O)O)O | |
Molecular propeties
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| AlogP: | -3.11 | |
|---|---|---|
| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 3 | |
| Molecular Weight: | 457.16 | |
| Topological polar surface area: | 202 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.65 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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