(10S)-1,8-Dihydroxy-3-(Hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]-10H-Anthracen-9-One
Representations & DB's id
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| ChEBI: | CHEBI:2991 | |
|---|---|---|
| ChEMBL: | CHEMBL2103763 | |
| PubChem: | 12305761 | |
| IUPAC: | (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one | |
| Standard InChI: | InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1 | |
| Standard InChI Key: | AFHJQYHRLPMKHU-OSYMLPPYSA-N | |
| SMILES: | OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 | |
Molecular propeties
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| AlogP: | -0.89 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 4 | |
| Molecular Weight: | 418.13 | |
| Topological polar surface area: | 168 | |
| 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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