2,4-Dihydroxy-2-(4-hydroxy-3-methoxybenzyl)-3-(3,4-dimethoxybenzyl)butyramide
| Internal ID | 47f45411-4c9c-4777-b819-850c85971a88 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | (2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanamide |
| SMILES (Canonical) | COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)(C(=O)N)O)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C[C@@H](CO)[C@@](CC2=CC(=C(C=C2)O)OC)(C(=O)N)O)OC |
| InChI | InChI=1S/C21H27NO7/c1-27-17-7-5-13(9-19(17)29-3)8-15(12-23)21(26,20(22)25)11-14-4-6-16(24)18(10-14)28-2/h4-7,9-10,15,23-24,26H,8,11-12H2,1-3H3,(H2,22,25)/t15-,21-/m0/s1 |
| InChI Key | QHRABXYWCDWVQB-BTYIYWSLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H27NO7 |
| Molecular Weight | 405.40 g/mol |
| Exact Mass | 405.17875220 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.40 |
| 132472-34-5 |
| 2,4-Dihydroxy-2-(4-hydroxy-3-methoxybenzyl)-3-(3,4-dimethoxybenzyl)butyramide |
| Benzenebutanamide, alpha-hydroxy-alpha-((4-hydroxy-3-methoxyphenyl)methyl)-beta-(hydroxymethyl)-3,4-dimethoxy-, (S-(R*,R*))- |
| DTXSID70157595 |
| (2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxy-phenyl)methyl]butanamide |
| Benzenebutanamide, .alpha.-hydroxy-.alpha.-[(4-hydroxy-3-methoxyphenyl)methyl]-.beta.-(hydroxymethyl)-3,4-dimethoxy-, [S-(R*,R*)]- |
| 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 | 98.40% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.91% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.92% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.23% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.31% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.05% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.91% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.37% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.00% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.68% | 96.95% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 83.25% | 95.48% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.79% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.04% | 89.62% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.38% | 97.88% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.27% | 93.18% |
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.
| Trachelospermum jasminoides |
| PubChem | 452856 |
| LOTUS | LTS0100813 |
| wikiData | Q83025753 |