Dimethyl 2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioate
| Internal ID | 078e7823-0654-43f0-ac26-9df00eab5475 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | dimethyl 2,3-bis(1,3-benzodioxol-5-ylmethyl)butanedioate |
| SMILES (Canonical) | COC(=O)C(CC1=CC2=C(C=C1)OCO2)C(CC3=CC4=C(C=C3)OCO4)C(=O)OC |
| SMILES (Isomeric) | COC(=O)C(CC1=CC2=C(C=C1)OCO2)C(CC3=CC4=C(C=C3)OCO4)C(=O)OC |
| InChI | InChI=1S/C22H22O8/c1-25-21(23)15(7-13-3-5-17-19(9-13)29-11-27-17)16(22(24)26-2)8-14-4-6-18-20(10-14)30-12-28-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3 |
| InChI Key | YKLDSNGNWJIDLS-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H22O8 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 89.50 Ų |
| XlogP | 3.50 |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.14% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.75% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.10% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.58% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.96% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.80% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.93% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.80% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.17% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.90% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.69% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.58% | 95.50% |
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.
| Heliopsis buphthalmoides |
| Heliopsis helianthoides |
| PubChem | 75229604 |
| LOTUS | LTS0195547 |
| wikiData | Q104395457 |