(+/-)-1,4-O-Diferuloyl-Secoisolariciresionol
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL447988 | |
| PubChem: | 10439806 | |
| IUPAC: | [(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | |
| Standard InChI: | InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9+,16-10+/t29-,30-/m0/s1 | |
| Standard InChI Key: | MOFDLYLEJWQRHD-KYHQCPCQSA-N | |
| SMILES: | COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O | |
Molecular propeties
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| AlogP: | 6.07 | |
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| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 4 | |
| Rotatable bonds: | 17 | |
| Number of rings: | 4 | |
| Molecular Weight: | 714.27 | |
| Topological polar surface area: | 170 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.25 | |
| Number of carbons: | 40 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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