[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate
| Internal ID | 6199ee34-2b9a-4f2e-acaf-90f9828124fd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate |
| SMILES (Canonical) | CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C(C)CC |
| SMILES (Isomeric) | CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)C(C)CC |
| InChI | InChI=1S/C28H40N2O9/c1-6-8-9-10-12-20-24(39-26(34)16(3)7-2)18(5)38-28(36)22(17(4)37-27(20)35)30-25(33)19-13-11-14-21(23(19)32)29-15-31/h11,13-18,20,22,24,32H,6-10,12H2,1-5H3,(H,29,31)(H,30,33)/t16?,17-,18+,20-,22+,24+/m1/s1 |
| InChI Key | UPHOMQADKXDOFD-ORBKLCBDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40N2O9 |
| Molecular Weight | 548.60 g/mol |
| Exact Mass | 548.27338086 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0752c3e0-870e-11ee-9752-a579e6035dd0.jpg "2D Structure of [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 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 | 98.64% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.66% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.91% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.78% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.44% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.35% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.87% | 99.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.18% | 93.04% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.49% | 89.63% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.10% | 91.49% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.24% | 94.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.95% | 93.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.92% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.40% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.89% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.38% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.34% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.42% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.02% | 95.58% |
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 | 9876703 |
| LOTUS | LTS0128170 |
| wikiData | Q75062146 |