dimethyl 2-[5,7-dihydroxy-3-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-1H-isoindol-2-yl]pentanedioate
| Internal ID | 6f20a8d4-1d4d-4577-b928-9a169bd4f528 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives |
| IUPAC Name | dimethyl 2-[5,7-dihydroxy-3-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-1H-isoindol-2-yl]pentanedioate |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCC1=C(C(=C(C2=C1C(=O)N(C2)C(CCC(=O)OC)C(=O)OC)O)OCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC(=CCC1=C(C(=C(C2=C1C(=O)N(C2)C(CCC(=O)OC)C(=O)OC)O)OCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C)C |
| InChI | InChI=1S/C45H65NO8/c1-30(2)15-11-17-32(5)19-13-21-34(7)23-24-36-40-37(29-46(44(40)50)38(45(51)53-10)25-26-39(47)52-9)42(49)43(41(36)48)54-28-27-35(8)22-14-20-33(6)18-12-16-31(3)4/h15-16,19-20,23,27,38,48-49H,11-14,17-18,21-22,24-26,28-29H2,1-10H3 |
| InChI Key | NSYSGTRMMZYMLS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H65NO8 |
| Molecular Weight | 748.00 g/mol |
| Exact Mass | 747.47101803 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 11.20 |
| There are no found synonyms. |
![2D Structure of dimethyl 2-[5,7-dihydroxy-3-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-1H-isoindol-2-yl]pentanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/7e817210-85f2-11ee-b6ae-65eb24876054.jpg "2D Structure of dimethyl 2-[5,7-dihydroxy-3-oxo-6-(3,7,11-trimethyldodeca-2,6,10-trienoxy)-4-(3,7,11-trimethyldodeca-2,6,10-trienyl)-1H-isoindol-2-yl]pentanedioate")
| 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 | 97.98% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.90% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.04% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.97% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.47% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.67% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.52% | 95.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.05% | 94.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.74% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.95% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.83% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.95% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.69% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.42% | 90.17% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.76% | 92.12% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.66% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.38% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.30% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.20% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.89% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.72% | 96.90% |
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.
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| There are no matching plants. |
| PubChem | 163003989 |
| LOTUS | LTS0210752 |
| wikiData | Q104179986 |