Citroside B
Representations & DB's id
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| ChEBI: | CHEBI:69850 | |
|---|---|---|
| ChEMBL: | CHEMBL1814429 | |
| PubChem: | 14312562 | |
| IUPAC: | 4-[(4S,6R)-4-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]but-3-en-2-one | |
| Standard InChI: | InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1 | |
| Standard InChI Key: | XTODSGVDHGMKSN-SIEIHWOKSA-N | |
| SMILES: | OC[C@H]1O[C@@H](O[C@]2(C)C[C@@H](O)CC(C2=C=CC(=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -0.59 | |
|---|---|---|
| Hydrogen bonds acceptors: | 8 | |
| Hydrogen bonds donors: | 5 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 2 | |
| Molecular Weight: | 386.19 | |
| Topological polar surface area: | 137 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.789 | |
| Number of carbons: | 19 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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