(3R,4R)-3-[[3-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
| Internal ID | f78a6d1b-b3f1-469b-8f1f-7bab18a2a3f2 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | (3R,4R)-3-[[3-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)8-19-15-40-30(36)20(19)9-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1 |
| InChI Key | GYDLBAQBIIVPGM-OUZJQUPYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H34O10 |
| Molecular Weight | 554.60 g/mol |
| Exact Mass | 554.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (3R,4R)-3-[[3-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4dc04090-85ab-11ee-bd1c-933741be6418.jpg "2D Structure of (3R,4R)-3-[[3-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one")
| 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 | 99.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.10% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.88% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.71% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.65% | 92.62% |
| CHEMBL204 | P00734 | Thrombin | 92.41% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.44% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.40% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.12% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.70% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.26% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.23% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.14% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.17% | 90.20% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.72% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.93% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.92% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.77% | 90.71% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.73% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.56% | 96.61% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.22% | 91.76% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.11% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.06% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.49% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.44% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.41% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.01% | 94.73% |
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.
| Arctium lappa |
| PubChem | 154496783 |
| LOTUS | LTS0216465 |
| wikiData | Q105023598 |