[(2R,3S,7R,8R)-3-[(3-amino-2-hydroxybenzoyl)amino]-8-hexyl-2-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2S)-2-methylbutanoate
| Internal ID | 61d25fb0-6f42-428f-82a2-7e6cd7c15dcd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [(2R,3S,7R,8R)-3-[(3-amino-2-hydroxybenzoyl)amino]-8-hexyl-2-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38N2O8/c1-5-7-8-9-11-17-20(36-24(31)15(3)6-2)14-34-26(33)21(16(4)35-25(17)32)28-23(30)18-12-10-13-19(27)22(18)29/h10,12-13,15-17,20-21,29H,5-9,11,14,27H2,1-4H3,(H,28,30)/t15-,16+,17+,20-,21-/m0/s1 |
| InChI Key | DEPMESWDIOZTPD-PIOPFGHZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H38N2O8 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.26281617 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,7R,8R)-3-[(3-amino-2-hydroxybenzoyl)amino]-8-hexyl-2-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2S)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/70cb1120-85c1-11ee-8f56-93a9507bca4f.jpg "2D Structure of [(2R,3S,7R,8R)-3-[(3-amino-2-hydroxybenzoyl)amino]-8-hexyl-2-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2S)-2-methylbutanoate")
| 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 | 98.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.85% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.70% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.97% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.17% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.96% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 90.11% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.09% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.10% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.43% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.69% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.49% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.42% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.36% | 99.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.66% | 95.58% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.56% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.99% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.46% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.94% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.67% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.64% | 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.
| There are no matching plants. |
| PubChem | 163108174 |
| LOTUS | LTS0225332 |
| wikiData | Q104977408 |