(2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one
| Internal ID | a9499afe-a91f-4332-b85c-b671ca8ec4cb |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | (2S,3S)-1-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one |
| SMILES (Canonical) | CC(CC1=CC(=C(C=C1)OC)OC)C(C)C(=O)C2=CC3=C(C=C2)OCO3 |
| SMILES (Isomeric) | C[C@@H](CC1=CC(=C(C=C1)OC)OC)[C@H](C)C(=O)C2=CC3=C(C=C2)OCO3 |
| InChI | InChI=1S/C21H24O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14H,9,12H2,1-4H3/t13-,14-/m0/s1 |
| InChI Key | GRBCXNICXUJJIW-KBPBESRZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 4.60 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.96% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.40% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.14% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.91% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.83% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.91% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.41% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.03% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.24% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.23% | 94.80% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.45% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.40% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.22% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.89% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.05% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.86% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.42% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.43% | 94.73% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 81.34% | 98.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.06% | 96.95% |
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 | 162865567 |
| LOTUS | LTS0138015 |
| wikiData | Q105015685 |