trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate
| Internal ID | 61034b79-bfee-4cf1-a80c-399c463b4201 |
| Taxonomy | Organoheterocyclic compounds > Phenanthrolines |
| IUPAC Name | trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate |
| SMILES (Canonical) | COC(=O)C12CCC3C4(C1N(CC4)C=C(C2O)C=O)C5=C(C6=C(C=C5)OCO6)N(C3(C(=O)OC)O)C(=O)OC |
| SMILES (Isomeric) | COC(=O)[C@@]12CC[C@@H]3[C@@]4([C@H]1N(CC4)C=C([C@@H]2O)C=O)C5=C(C6=C(C=C5)OCO6)N([C@@]3(C(=O)OC)O)C(=O)OC |
| InChI | InChI=1S/C26H28N2O11/c1-35-21(31)25-7-6-16-24(8-9-27(20(24)25)10-13(11-29)19(25)30)14-4-5-15-18(39-12-38-15)17(14)28(23(33)37-3)26(16,34)22(32)36-2/h4-5,10-11,16,19-20,30,34H,6-9,12H2,1-3H3/t16-,19+,20-,24+,25-,26-/m1/s1 |
| InChI Key | NGEOGYFJDBXHGB-UPPVHMAQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28N2O11 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.16930971 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ce27e4d0-85c4-11ee-8f44-25ff7a834e91.jpg "2D Structure of trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.01,13.02,10.05,9.020,23]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.21% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.80% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.91% | 85.14% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 92.74% | 96.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.43% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.49% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.07% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.90% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.12% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 87.85% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.99% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.86% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.75% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.59% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.21% | 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.
| Kopsia singapurensis |
| PubChem | 163068447 |
| LOTUS | LTS0185625 |
| wikiData | Q105178857 |