(1R,2R,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol
| Internal ID | 8625cd42-b97a-402e-b887-bace2fc98ee5 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | (1R,2R,3R)-4-(1,3-benzodioxol-5-yl)-1-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-ol |
| SMILES (Canonical) | CC(CC1=CC2=C(C=C1)OCO2)C(C)C(C3=CC(=C(C=C3)OC)OC)O |
| SMILES (Isomeric) | C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)[C@H](C3=CC(=C(C=C3)OC)OC)O |
| InChI | InChI=1S/C21H26O5/c1-13(9-15-5-7-18-20(10-15)26-12-25-18)14(2)21(22)16-6-8-17(23-3)19(11-16)24-4/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14-,21-/m1/s1 |
| InChI Key | FSDMYBGAIBCOBH-ZMOMAAQPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.29% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.71% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.45% | 96.77% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 95.45% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.23% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.54% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.29% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.87% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.74% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.74% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.47% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.38% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.18% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.40% | 94.80% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.40% | 95.89% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.51% | 97.50% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.14% | 95.12% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.06% | 89.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.96% | 95.50% |
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.
| Virola elongata |
| PubChem | 14655043 |
| LOTUS | LTS0102938 |
| wikiData | Q105000593 |