(2s,3s)-1-(1,3-Benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-1-butanone
| Internal ID | 6a3078ed-500b-401d-918f-4e9503807f94 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | (2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one |
| SMILES (Canonical) | CC(CC1=CC(=C(C=C1)O)OC)C(C)C(=O)C2=CC3=C(C=C2)OCO3 |
| SMILES (Isomeric) | C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)C(=O)C2=CC3=C(C=C2)OCO3 |
| InChI | InChI=1S/C20H22O5/c1-12(8-14-4-6-16(21)18(9-14)23-3)13(2)20(22)15-5-7-17-19(10-15)25-11-24-17/h4-7,9-10,12-13,21H,8,11H2,1-3H3/t12-,13-/m0/s1 |
| InChI Key | ZKPRUPNPBRCANP-STQMWFEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.30 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.69% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.86% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.70% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.67% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.20% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.77% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.12% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.41% | 90.20% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.59% | 90.24% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.30% | 94.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.00% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.94% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.93% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.71% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.27% | 95.50% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.75% | 80.96% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.62% | 89.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.45% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.42% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.60% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.49% | 91.19% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 81.34% | 98.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.53% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.28% | 89.00% |
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.
| Nectandra puberula |
| PubChem | 134822353 |
| LOTUS | LTS0112717 |
| wikiData | Q105378640 |