Kuromanin
Representations & DB's id
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| ChEBI: | CHEBI:28426 | |
|---|---|---|
| ChEMBL: | CHEMBL257839 | |
| PubChem: | 441667 | |
| IUPAC: | (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | |
| Standard InChI: | InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1 | |
| Standard InChI Key: | RKWHWFONKJEUEF-GQUPQBGVSA-O | |
| SMILES: | OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 0.38 | |
|---|---|---|
| Hydrogen bonds acceptors: | 10 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 4 | |
| Molecular Weight: | 450.12 | |
| Topological polar surface area: | 181 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.286 | |
| Number of carbons: | 21 | |