2-[(2R,3S,4S)-2-(3,4-Dihydroxy-Phenyl)-3,5,7-Trihydroxy-Chroman-4-Ylsulfanyl]-Ethyl-Ammonium
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1161697 | |
| PubChem: | 10939749 | |
| IUPAC: | (2R,3S,4S)-4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol | |
| Standard InChI: | InChI=1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2/t15-,16+,17-/m0/s1 | |
| Standard InChI Key: | RTWGDOBXVVOEQF-BBWFWOEESA-N | |
| SMILES: | NCCS[C@@H]1[C@@H](O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(c(c1)O)O | |
Molecular propeties
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| AlogP: | 1.74 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 6 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 3 | |
| Molecular Weight: | 365.09 | |
| Topological polar surface area: | 162 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.294 | |
| Number of carbons: | 17 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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