2-[4-[1,3-Dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 82486f4d-9035-4ef0-ba54-0b9b433bd176 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CCCO)OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CCCO)OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O |
| InChI | InChI=1S/C26H36O12/c1-34-18-10-14(4-3-9-27)5-7-16(18)36-20(12-28)22(30)15-6-8-17(19(11-15)35-2)37-26-25(33)24(32)23(31)21(13-29)38-26/h5-8,10-11,20-33H,3-4,9,12-13H2,1-2H3 |
| InChI Key | VHHJRIJKJTYYIZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O12 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.22067658 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -0.20 |
| AKOS040739802 |
![2D Structure of 2-[4-[1,3-Dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/633a1c00-873d-11ee-8b3c-efb5a2177fb8.jpg "2D Structure of 2-[4-[1,3-Dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.52% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.44% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.29% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.53% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.72% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.72% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.34% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.60% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.45% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.02% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.70% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.66% | 90.20% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.59% | 97.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.24% | 89.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.36% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.00% | 98.75% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.60% | 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.
| Annona squamosa |
| Lonicera gracilipes |
| PubChem | 85261546 |
| LOTUS | LTS0232900 |
| wikiData | Q105286438 |