Ballotetroside
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL449150 | |
| PubChem: | 44584314 | |
| IUPAC: | [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | |
| Standard InChI: | InChI=1S/C39H52O23/c1-16-26(47)28(49)33(62-35-29(50)27(48)23(45)12-55-35)37(58-16)61-32-30(51)36(54-9-8-18-3-6-20(42)22(44)11-18)59-24(13-56-38-34(52)39(53,14-40)15-57-38)31(32)60-25(46)7-4-17-2-5-19(41)21(43)10-17/h2-7,10-11,16,23-24,26-38,40-45,47-53H,8-9,12-15H2,1H3/b7-4+/t16-,23-,24+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37?,38+,39+/m0/s1 | |
| Standard InChI Key: | NPVUMVVTBDKDDD-TXEQUVPISA-N | |
| SMILES: | OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O | |
Molecular propeties
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| AlogP: | -4.09 | |
|---|---|---|
| Hydrogen bonds acceptors: | 23 | |
| Hydrogen bonds donors: | 13 | |
| Rotatable bonds: | 15 | |
| Number of rings: | 6 | |
| Molecular Weight: | 888.29 | |
| Topological polar surface area: | 363 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.615 | |
| Number of carbons: | 39 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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