Helonioside A
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2151691 | |
| PubChem: | 16745274 | |
| IUPAC: | [(2R,3R,4S,5S)-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | |
| Standard InChI: | InChI=1S/C32H38O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(37)45-14-23-27(40)30(47-25(38)10-6-17-4-8-19(36)21(12-17)44-2)32(15-34,48-23)49-31-29(42)28(41)26(39)22(13-33)46-31/h3-12,22-23,26-31,33-36,39-42H,13-15H2,1-2H3/b9-5+,10-6+/t22-,23-,26-,27-,28+,29-,30+,31-,32+/m1/s1 | |
| Standard InChI Key: | ZPIDHNQIWCJXAS-SOUWYMHNSA-N | |
| SMILES: | OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -1.44 | |
|---|---|---|
| Hydrogen bonds acceptors: | 17 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 13 | |
| Number of rings: | 4 | |
| Molecular Weight: | 694.21 | |
| Topological polar surface area: | 261 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.438 | |
| Number of carbons: | 32 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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