dimethyl (1S,12S,21S)-21-hydroxy-24-oxo-5,7-dioxa-2,15-diazahexacyclo[17.2.2.112,15.01,12.03,11.04,8]tetracosa-3(11),4(8),9,19(23)-tetraene-2,21-dicarboxylate
| Internal ID | fa3fb670-d902-44e3-88a8-ccd4be9ba99f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids |
| IUPAC Name | dimethyl (1S,12S,21S)-21-hydroxy-24-oxo-5,7-dioxa-2,15-diazahexacyclo[17.2.2.112,15.01,12.03,11.04,8]tetracosa-3(11),4(8),9,19(23)-tetraene-2,21-dicarboxylate |
| SMILES (Canonical) | COC(=O)C1(CC2=CCC13C4(CCN(C4=O)CCC2)C5=C(N3C(=O)OC)C6=C(C=C5)OCO6)O |
| SMILES (Isomeric) | COC(=O)[C@@]1(CC2=CC[C@]13[C@]4(CCN(C4=O)CCC2)C5=C(N3C(=O)OC)C6=C(C=C5)OCO6)O |
| InChI | InChI=1S/C24H26N2O8/c1-31-20(28)23(30)12-14-4-3-10-25-11-9-22(19(25)27)15-5-6-16-18(34-13-33-16)17(15)26(21(29)32-2)24(22,23)8-7-14/h5-7,30H,3-4,8-13H2,1-2H3/t22-,23-,24+/m1/s1 |
| InChI Key | HNAOVPOBPGXGMD-SMIHKQSGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26N2O8 |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.16891579 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,12S,21S)-21-hydroxy-24-oxo-5,7-dioxa-2,15-diazahexacyclo[17.2.2.112,15.01,12.03,11.04,8]tetracosa-3(11),4(8),9,19(23)-tetraene-2,21-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c435f5d0-875d-11ee-b748-6bd50677c038.jpg "2D Structure of dimethyl (1S,12S,21S)-21-hydroxy-24-oxo-5,7-dioxa-2,15-diazahexacyclo[17.2.2.112,15.01,12.03,11.04,8]tetracosa-3(11),4(8),9,19(23)-tetraene-2,21-dicarboxylate")
| 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 | 98.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.83% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.76% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.76% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.71% | 93.40% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 94.55% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.42% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.88% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.59% | 85.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.89% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.41% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.36% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 86.33% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.48% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.45% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.39% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.56% | 100.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.48% | 80.96% |
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.
| Kopsia pauciflora |
| PubChem | 10552307 |
| LOTUS | LTS0138625 |
| wikiData | Q105030778 |