(7R,8R)-Threo-4,7,9,3',9'-Pentahydroxy-3-Methoxy-8-O-4'-Neolignan
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2442724 | |
| PubChem: | 11793120 | |
| IUPAC: | (1R,2R)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol | |
| Standard InChI: | InChI=1S/C19H24O7/c1-25-17-10-13(5-6-14(17)22)19(24)18(11-21)26-16-7-4-12(3-2-8-20)9-15(16)23/h4-7,9-10,18-24H,2-3,8,11H2,1H3/t18-,19-/m1/s1 | |
| Standard InChI Key: | KMYQEVOSRSCASE-RTBURBONSA-N | |
| SMILES: | OCCCc1ccc(c(c1)O)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO | |
Molecular propeties
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| AlogP: | 1.5 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 5 | |
| Rotatable bonds: | 9 | |
| Number of rings: | 2 | |
| Molecular Weight: | 364.15 | |
| Topological polar surface area: | 120 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.368 | |
| Number of carbons: | 19 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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