1,8-Dihydroxy-3-Methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyanthracene-9,10-Dione
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL522084 | |
| PubChem: | 5317038 | |
| IUPAC: | 1,8-dihydroxy-3-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione | |
| Standard InChI: | InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 | |
| Standard InChI Key: | UBVJENDWBOVRBS-JNHRPPPUSA-N | |
| SMILES: | OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)C(=O)c2c(C3=O)c(O)cc(c2)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -0.64 | |
|---|---|---|
| Hydrogen bonds acceptors: | 10 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 4 | |
| Molecular Weight: | 432.11 | |
| Topological polar surface area: | 174 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.333 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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