2-Acetamido-3-[(24-hydroxy-1,11-dimethyl-8,22,25-trioxo-9-azabicyclo[21.3.0]hexacosa-2,4,6,12,14,16,18,23-octaen-20-yl)sulfanyl]propanoic acid
| Internal ID | 6039c7ee-722a-4b2f-a228-eab778546c38 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 2-acetamido-3-[(24-hydroxy-1,11-dimethyl-8,22,25-trioxo-9-azabicyclo[21.3.0]hexacosa-2,4,6,12,14,16,18,23-octaen-20-yl)sulfanyl]propanoic acid |
| SMILES (Canonical) | CC1CNC(=O)C=CC=CC=CC2(CC(=O)C(=C2C(=O)CC(C=CC=CC=CC=C1)SCC(C(=O)O)NC(=O)C)O)C |
| SMILES (Isomeric) | CC1CNC(=O)C=CC=CC=CC2(CC(=O)C(=C2C(=O)CC(C=CC=CC=CC=C1)SCC(C(=O)O)NC(=O)C)O)C |
| InChI | InChI=1S/C32H38N2O7S/c1-22-14-10-6-4-5-7-11-15-24(42-21-25(31(40)41)34-23(2)35)18-26(36)29-30(39)27(37)19-32(29,3)17-13-9-8-12-16-28(38)33-20-22/h4-17,22,24-25,39H,18-21H2,1-3H3,(H,33,38)(H,34,35)(H,40,41) |
| InChI Key | MRJJUYFTHHDJQK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H38N2O7S |
| Molecular Weight | 594.70 g/mol |
| Exact Mass | 594.23997273 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of 2-Acetamido-3-[(24-hydroxy-1,11-dimethyl-8,22,25-trioxo-9-azabicyclo[21.3.0]hexacosa-2,4,6,12,14,16,18,23-octaen-20-yl)sulfanyl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1a0d0ae0-8642-11ee-a91f-9d8afb0d6a13.jpg "2D Structure of 2-Acetamido-3-[(24-hydroxy-1,11-dimethyl-8,22,25-trioxo-9-azabicyclo[21.3.0]hexacosa-2,4,6,12,14,16,18,23-octaen-20-yl)sulfanyl]propanoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.12% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.59% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.95% | 90.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.43% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.31% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.28% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.63% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.87% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.08% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.61% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.46% | 91.19% |
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 | 75038331 |
| LOTUS | LTS0020009 |
| wikiData | Q104172005 |