(3S,4S)-3,4-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
| Internal ID | 27f02c1e-0103-4d97-9763-cd5ca5701424 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | (3S,4S)-3,4-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)CC2(C(=O)OCC2(CC3=CC(=C(C=C3)O)OC)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C[C@]2(C(=O)OC[C@]2(CC3=CC(=C(C=C3)O)OC)O)O |
| InChI | InChI=1S/C21H24O9/c1-27-15-6-12(4-5-14(15)22)9-20(25)11-30-19(24)21(20,26)10-13-7-16(28-2)18(23)17(8-13)29-3/h4-8,22-23,25-26H,9-11H2,1-3H3/t20-,21+/m0/s1 |
| InChI Key | NVTQFSAVXONBFF-LEWJYISDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O9 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of (3S,4S)-3,4-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/dd911c20-8490-11ee-92cd-b724a147917c.jpg "2D Structure of (3S,4S)-3,4-dihydroxy-3-[(4-hydroxy-3,5-dimethoxyphenyl)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 | 98.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.72% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.41% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.29% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.56% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.43% | 92.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.31% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.52% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.41% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.27% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.16% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.90% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.84% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.45% | 98.75% |
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.
| Thuja plicata |
| PubChem | 162889191 |
| LOTUS | LTS0121488 |
| wikiData | Q105186409 |