2-[4-[[3-Hydroxy-5-[4-hydroxy-3-[2-hydroxy-5-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
| Internal ID | 9c243710-a585-434c-a559-4034683284ae |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | 2-[4-[[3-hydroxy-5-[4-hydroxy-3-[2-hydroxy-5-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H58O18/c1-61-38-16-28(7-9-35(38)54)44(56)43(23-53)68-37-11-6-26(13-40(37)63-3)19-49(59)24-67-48(34(49)22-52)30-15-32(46(58)42(18-30)65-5)31-12-27(14-41(64-4)45(31)57)20-50(60)25-66-47(33(50)21-51)29-8-10-36(55)39(17-29)62-2/h6-18,33-34,43-44,47-48,51-60H,19-25H2,1-5H3 |
| InChI Key | HUTPYJAMWPQVBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H58O18 |
| Molecular Weight | 947.00 g/mol |
| Exact Mass | 946.36231500 g/mol |
| Topological Polar Surface Area (TPSA) | 276.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of 2-[4-[[3-Hydroxy-5-[4-hydroxy-3-[2-hydroxy-5-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5afdbdc0-85bd-11ee-b28b-8b19829bac17.jpg "2D Structure of 2-[4-[[3-Hydroxy-5-[4-hydroxy-3-[2-hydroxy-5-[[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol")
| 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 | 98.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.87% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.05% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.43% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.33% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.99% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.22% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.68% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.59% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.19% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.73% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.50% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 86.17% | 97.50% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.83% | 94.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.54% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.91% | 100.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.91% | 87.16% |
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.
| Cerbera manghas |
| PubChem | 14539970 |
| LOTUS | LTS0134925 |
| wikiData | Q105034038 |