6-C-Beta-Boivinopyranosyl-7-O-Beta-Glucopyranoside
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL453191 | |
| PubChem: | 11039229 | |
| IUPAC: | 6-[(2R,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | |
| Standard InChI: | InChI=1S/C28H32O14/c1-10-23(33)14(32)7-17(39-10)22-19(41-28-27(37)26(36)24(34)20(9-29)42-28)8-18-21(25(22)35)13(31)6-16(40-18)11-3-4-15(38-2)12(30)5-11/h3-6,8,10,14,17,20,23-24,26-30,32-37H,7,9H2,1-2H3/t10-,14+,17+,20+,23+,24+,26-,27+,28+/m0/s1 | |
| Standard InChI Key: | VIFHMFGCECKEBO-VHCRMOMMSA-N | |
| SMILES: | OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2[C@H]2C[C@@H](O)[C@@H]([C@@H](O2)C)O)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -0.37 | |
|---|---|---|
| Hydrogen bonds acceptors: | 14 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 5 | |
| Molecular Weight: | 592.18 | |
| Topological polar surface area: | 225 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.464 | |
| Number of carbons: | 28 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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