[(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate
| Internal ID | 1dc0284a-e70f-4aec-af06-a9ad8a309c7b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | [(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate |
| SMILES (Canonical) | CC(C(C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)OC)OC)C(=O)C |
| SMILES (Isomeric) | C[C@@H]([C@H](C1=CC2=C(C=C1)OCO2)OC(=O)C3=CC(=C(C=C3)OC)OC)C(=O)C |
| InChI | InChI=1S/C21H22O7/c1-12(13(2)22)20(14-5-8-17-19(9-14)27-11-26-17)28-21(23)15-6-7-16(24-3)18(10-15)25-4/h5-10,12,20H,11H2,1-4H3/t12-,20-/m1/s1 |
| InChI Key | QOWUMGSABYJQDH-MPBGBICISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s-1-13-benzodioxol-5-yl-2-methyl-3-oxobutyl-34-dimethoxybenzoate.jpg "2D Structure of [(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 95.94% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.15% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.37% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.96% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.84% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.66% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.57% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.85% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.99% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.27% | 89.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.20% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.06% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.85% | 90.20% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.84% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.72% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.28% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.96% | 85.30% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.58% | 89.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.45% | 91.19% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.92% | 80.96% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.10% | 100.00% |
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.
| Aristolochia holostylis |
| Atalantia buxifolia |
| PubChem | 23251225 |
| LOTUS | LTS0240922 |
| wikiData | Q105000650 |