Linocinamarin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL596219 | |
| PubChem: | 5491604 | |
| IUPAC: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one | |
| Standard InChI: | InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1 | |
| Standard InChI Key: | VMOKZQAQPBUNRW-PXJYGDGDSA-N | |
| SMILES: | OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -3.07 | |
|---|---|---|
| Hydrogen bonds acceptors: | 17 | |
| Hydrogen bonds donors: | 11 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 5 | |
| Molecular Weight: | 626.15 | |
| Topological polar surface area: | 286 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.444 | |
| Number of carbons: | 27 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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