2-[4-[3-[4-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]penta-1,4-dienyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | da9f9a47-691b-40d8-9f4b-6bf4b16bed28 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 2-[4-[3-[4-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]penta-1,4-dienyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C=CC(C=CC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O |
| SMILES (Isomeric) | C=CC(C=CC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O |
| InChI | InChI=1S/C34H44O16/c1-2-18(6-3-17-4-9-20(10-5-17)47-31-28(41)26(39)24(37)22(13-35)49-31)19-7-11-21(12-8-19)48-32-29(42)27(40)25(38)23(50-32)14-45-33-30(43)34(44,15-36)16-46-33/h2-12,18,22-33,35-44H,1,13-16H2 |
| InChI Key | LGZRGQVEEHWEEC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H44O16 |
| Molecular Weight | 708.70 g/mol |
| Exact Mass | 708.26293531 g/mol |
| Topological Polar Surface Area (TPSA) | 258.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of 2-[4-[3-[4-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]penta-1,4-dienyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d7e1f880-8664-11ee-93cf-1d255131ede0.jpg "2D Structure of 2-[4-[3-[4-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]penta-1,4-dienyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.27% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.86% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.35% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.85% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.52% | 94.45% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 88.49% | 92.32% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.22% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.17% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.98% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.41% | 89.67% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.13% | 86.92% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.78% | 94.97% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.69% | 95.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.37% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.60% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.22% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Hypoxis nyasica |
| PubChem | 162886455 |
| LOTUS | LTS0158506 |
| wikiData | Q105151655 |