5-[(E)-2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-1,2-dihydroxyethenyl]-1,3-benzodioxole-4-carboxylic acid
| Internal ID | 6ba0efa5-d067-47e8-a397-757c3e3292b1 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 5-[(E)-2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-1,2-dihydroxyethenyl]-1,3-benzodioxole-4-carboxylic acid |
| SMILES (Canonical) | CN(C)CCC1=CC2=C(C=C1C(=C(C3=C(C4=C(C=C3)OCO4)C(=O)O)O)O)OCO2 |
| SMILES (Isomeric) | CN(C)CCC1=CC2=C(C=C1/C(=C(/C3=C(C4=C(C=C3)OCO4)C(=O)O)\O)/O)OCO2 |
| InChI | InChI=1S/C21H21NO8/c1-22(2)6-5-11-7-15-16(29-9-28-15)8-13(11)19(24)18(23)12-3-4-14-20(30-10-27-14)17(12)21(25)26/h3-4,7-8,23-24H,5-6,9-10H2,1-2H3,(H,25,26)/b19-18+ |
| InChI Key | CGAZYYJOOKQXJO-VHEBQXMUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21NO8 |
| Molecular Weight | 415.40 g/mol |
| Exact Mass | 415.12671663 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of 5-[(E)-2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-1,2-dihydroxyethenyl]-1,3-benzodioxole-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/aeb4e6d0-882d-11ee-b8c7-f76789afa89a.jpg "2D Structure of 5-[(E)-2-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-1,2-dihydroxyethenyl]-1,3-benzodioxole-4-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.14% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.76% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.00% | 83.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.63% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.99% | 94.45% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.21% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.01% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.55% | 93.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.29% | 94.80% |
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.
| Fumaria indica |
| PubChem | 14108916 |
| LOTUS | LTS0133722 |
| wikiData | Q104957398 |