A1H6W
Summary
| Name: | Puerarin |
| Synonyms: | Daidzein-8-C-glucoside Kakonein; 8-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one |
| Formula: | C21 H20 O9 |
| Formal charge: | 0 |
| Formula weight: | 416.378 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 8-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-(4-hydroxyphenyl)-7-oxidanyl-chromen-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 |
| InChIKey | InChI | 1.06 | HKEAFJYKMMKDOR-VPRICQMDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc4 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)ccc3C(=O)C(=COc23)c4ccc(O)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=COc3c(ccc(c3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C2=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=COc3c(ccc(c3C4C(C(C(C(O4)CO)O)O)O)O)C2=O)O |
