6-[3-[3-[4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxy]-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | e18db46c-36c6-4df7-8dfb-8e68b82a590d |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 6-[3-[3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxy]-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OCC(COC2C(C(C(C(O2)C(=O)O)O)O)O)O)OC(CO)C(C3=CC(=C(C=C3)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C=CC(=O)OCC(COC2C(C(C(C(O2)C(=O)O)O)O)O)O)OC(CO)C(C3=CC(=C(C=C3)O)OC)O |
| InChI | InChI=1S/C29H36O16/c1-40-19-10-15(5-6-17(19)32)23(34)21(11-30)44-18-7-3-14(9-20(18)41-2)4-8-22(33)42-12-16(31)13-43-29-26(37)24(35)25(36)27(45-29)28(38)39/h3-10,16,21,23-27,29-32,34-37H,11-13H2,1-2H3,(H,38,39) |
| InChI Key | KAPAGFZZBVGHML-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O16 |
| Molecular Weight | 640.60 g/mol |
| Exact Mass | 640.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of 6-[3-[3-[4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxy]-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0f5318b0-870e-11ee-9419-8b1e4d7cdde9.jpg "2D Structure of 6-[3-[3-[4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxy]-2-hydroxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid")
| 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 | 98.96% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.02% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.53% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.52% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.79% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.77% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 91.82% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.69% | 89.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.47% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.99% | 89.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.62% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.49% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.30% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.22% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.59% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.37% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.57% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.03% | 95.89% |
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.
| Medicago truncatula |
| PubChem | 162968566 |
| LOTUS | LTS0079999 |
| wikiData | Q105137939 |