Corilagin
Representations & DB's id
| ||
| ChEBI: | CHEBI:3884 | |
|---|---|---|
| ChEMBL: | CHEMBL449392 | |
| PubChem: | 73568 | |
| IUPAC: | [(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate | |
| Standard InChI: | InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1 | |
| Standard InChI Key: | TUSDEZXZIZRFGC-XIGLUPEJSA-N | |
| SMILES: | O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O | |
Molecular propeties
| ||
| AlogP: | -0.3 | |
|---|---|---|
| Hydrogen bonds acceptors: | 18 | |
| Hydrogen bonds donors: | 11 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 634.08 | |
| Topological polar surface area: | 311 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.222 | |
| Number of carbons: | 27 | |