Trifolirhizin
Representations & DB's id
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| ChEBI: | CHEBI:9714 | |
|---|---|---|
| ChEMBL: | CHEMBL454878 | |
| PubChem: | 442827 | |
| IUPAC: | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol | |
| Standard InChI: | InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1 | |
| Standard InChI Key: | VGSYCWGXBYZLLE-QEEQPWONSA-N | |
| SMILES: | OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | 0.2 | |
|---|---|---|
| Hydrogen bonds acceptors: | 10 | |
| Hydrogen bonds donors: | 4 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 6 | |
| Molecular Weight: | 446.12 | |
| Topological polar surface area: | 136 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.455 | |
| Number of carbons: | 22 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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