[(2R,3R,4R,5R,6S)-3,4-Diacetyloxy-6-[4-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]-2,3-Dihydroxyphenoxy]-5-Hydroxyoxan-2-Yl]Methyl Acetate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL463895 | |
| PubChem: | 14861259 | |
| IUPAC: | [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-5-hydroxyoxan-2-yl]methyl acetate | |
| Standard InChI: | InChI=1S/C27H28O14/c1-12(28)37-11-21-25(38-13(2)29)26(39-14(3)30)24(36)27(41-21)40-20-9-6-16(22(34)23(20)35)17(31)7-4-15-5-8-18(32)19(33)10-15/h4-10,21,24-27,32-36H,11H2,1-3H3/b7-4+/t21-,24-,25-,26-,27-/m1/s1 | |
| Standard InChI Key: | CKEPCIVNAQZGCM-IBLDPMEOSA-N | |
| SMILES: | CC(=O)OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O | |
Molecular propeties
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| AlogP: | 1.3 | |
|---|---|---|
| Hydrogen bonds acceptors: | 14 | |
| Hydrogen bonds donors: | 5 | |
| Rotatable bonds: | 9 | |
| Number of rings: | 3 | |
| Molecular Weight: | 576.15 | |
| Topological polar surface area: | 216 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.333 | |
| Number of carbons: | 27 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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