Gastrodin
Representations & DB's id
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| ChEBI: | CHEBI:80828 | |
|---|---|---|
| ChEMBL: | CHEMBL274739 | |
| PubChem: | 115067 | |
| IUPAC: | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol | |
| Standard InChI: | InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 | |
| Standard InChI Key: | PUQSUZTXKPLAPR-UJPOAAIJSA-N | |
| SMILES: | OC[C@H]1O[C@@H](Oc2ccc(cc2)CO)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -1.64 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 5 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 2 | |
| Molecular Weight: | 286.11 | |
| Topological polar surface area: | 120 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.538 | |
| Number of carbons: | 13 | |