(1S,12R,13R,16S,23S)-12-hydroxy-11,12-bis(methoxycarbonyl)-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),17-tetraene-16-carboxylic acid
| Internal ID | 380f9fc9-9f53-4479-a01b-53a4c49901ac |
| Taxonomy | Alkaloids and derivatives > Melodinus alkaloids |
| IUPAC Name | (1S,12R,13R,16S,23S)-12-hydroxy-11,12-bis(methoxycarbonyl)-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),17-tetraene-16-carboxylic acid |
| SMILES (Canonical) | COC(=O)C1(C2CCC3(C=CCN4C3C2(CC4)C5=C(N1C(=O)OC)C6=C(C=C5)OCO6)C(=O)O)O |
| SMILES (Isomeric) | COC(=O)[C@@]1([C@@H]2CC[C@@]3(C=CCN4[C@H]3[C@]2(CC4)C5=C(N1C(=O)OC)C6=C(C=C5)OCO6)C(=O)O)O |
| InChI | InChI=1S/C24H26N2O9/c1-32-20(29)24(31)15-6-8-22(19(27)28)7-3-10-25-11-9-23(15,18(22)25)13-4-5-14-17(35-12-34-14)16(13)26(24)21(30)33-2/h3-5,7,15,18,31H,6,8-12H2,1-2H3,(H,27,28)/t15-,18-,22-,23-,24-/m1/s1 |
| InChI Key | RCDOQWVYVWOCHW-NMLFPHOESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26N2O9 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.16383041 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of (1S,12R,13R,16S,23S)-12-hydroxy-11,12-bis(methoxycarbonyl)-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),17-tetraene-16-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/80123e40-86c9-11ee-8f6d-5f8ce7c10f13.jpg "2D Structure of (1S,12R,13R,16S,23S)-12-hydroxy-11,12-bis(methoxycarbonyl)-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),17-tetraene-16-carboxylic 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 | 98.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.91% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.28% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.79% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.09% | 86.33% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 89.51% | 96.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.34% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.24% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.71% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.57% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.08% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.88% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.78% | 91.19% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 84.71% | 90.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.12% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.17% | 99.23% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 80.17% | 98.44% |
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 singapurensis |
| PubChem | 163043535 |
| LOTUS | LTS0118026 |
| wikiData | Q105233553 |