Keracyanin Chloride
Representations & DB's id
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| ChEBI: | CHEBI:16726 | |
|---|---|---|
| ChEMBL: | CHEMBL592218 | |
| PubChem: | 29231 | |
| IUPAC: | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol;chloride | |
| Standard InChI: | InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1 | |
| Standard InChI Key: | ADZHXBNWNZIHIX-XYGAWYNKSA-N | |
| SMILES: | Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)[O-])O.Cl | |
Molecular propeties
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| AlogP: | -0.77 | |
|---|---|---|
| Hydrogen bonds acceptors: | 14 | |
| Hydrogen bonds donors: | 10 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 5 | |
| Molecular Weight: | 595.17 | |
| Topological polar surface area: | 240 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.444 | |
| Number of carbons: | 28 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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