(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)(113C)methyl](113C)butane-1,4-diol
| Internal ID | 2b66538d-030d-4483-887b-63dafde9d33d |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans > Dibenzylbutanediol lignans |
| IUPAC Name | (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)(113C)methyl](113C)butane-1,4-diol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)[13CH2][C@@H](CO)[C@@H]([13CH2]C2=CC(=C(C=C2)O)OC)[13CH2]O)O |
| InChI | InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1/i7+1,8+1,11+1 |
| InChI Key | PUETUDUXMCLALY-AXUFJWGNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 365.40 g/mol |
| Exact Mass | 365.18300305 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
butane-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2r3r-23-bis4-hydroxy-3-methoxyphenyl113cmethyl113cbutane-14-diol.jpg "2D Structure of (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)(113C)methyl](113C)butane-1,4-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 | 96.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.22% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.12% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.47% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.93% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.62% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.57% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.04% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.89% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.69% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.40% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.97% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.28% | 89.62% |
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.
| Armoracia rusticana |
| Diospyros kaki |
| Hordeum vulgare |
| Ribes nigrum |
| Sesamum indicum |
| Vitis vinifera |
| PubChem | 11646293 |
| LOTUS | LTS0268699 |
| wikiData | Q105215040 |