dimethyl (1S,2R,6R,17S,18R,19R,21S,23S)-18-hydroxy-23-methoxy-11,13,20-trioxa-3,16-diazaoctacyclo[15.6.2.01,19.02,6.03,21.06,17.07,15.010,14]pentacosa-7(15),8,10(14)-triene-16,18-dicarboxylate
| Internal ID | 3f126f15-48d7-4d58-96de-7079fd862d85 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | dimethyl (1S,2R,6R,17S,18R,19R,21S,23S)-18-hydroxy-23-methoxy-11,13,20-trioxa-3,16-diazaoctacyclo[15.6.2.01,19.02,6.03,21.06,17.07,15.010,14]pentacosa-7(15),8,10(14)-triene-16,18-dicarboxylate |
| SMILES (Canonical) | COC1CC2N3CCC45C3C16CCC4(C(C6O2)(C(=O)OC)O)N(C7=C5C=CC8=C7OCO8)C(=O)OC |
| SMILES (Isomeric) | CO[C@H]1C[C@H]2N3CC[C@@]45[C@@H]3[C@@]16CC[C@]4([C@@]([C@@H]6O2)(C(=O)OC)O)N(C7=C5C=CC8=C7OCO8)C(=O)OC |
| InChI | InChI=1S/C25H28N2O9/c1-31-14-10-15-26-9-8-23-12-4-5-13-17(35-11-34-13)16(12)27(21(29)33-3)24(23)7-6-22(14,18(23)26)19(36-15)25(24,30)20(28)32-2/h4-5,14-15,18-19,30H,6-11H2,1-3H3/t14-,15-,18-,19+,22+,23+,24-,25+/m0/s1 |
| InChI Key | FATPEVYALCFKAP-RNXQNILHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28N2O9 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.17948047 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of dimethyl (1S,2R,6R,17S,18R,19R,21S,23S)-18-hydroxy-23-methoxy-11,13,20-trioxa-3,16-diazaoctacyclo[15.6.2.01,19.02,6.03,21.06,17.07,15.010,14]pentacosa-7(15),8,10(14)-triene-16,18-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/25597760-84ca-11ee-b0cc-018169d7a759.jpg "2D Structure of dimethyl (1S,2R,6R,17S,18R,19R,21S,23S)-18-hydroxy-23-methoxy-11,13,20-trioxa-3,16-diazaoctacyclo[15.6.2.01,19.02,6.03,21.06,17.07,15.010,14]pentacosa-7(15),8,10(14)-triene-16,18-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 | 98.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.38% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.38% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.67% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.06% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.41% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 90.06% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.60% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.18% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.66% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.26% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.98% | 91.19% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.79% | 89.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.98% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.57% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.19% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.50% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.18% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.13% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.41% | 89.00% |
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 | 163103932 |
| LOTUS | LTS0074006 |
| wikiData | Q104992423 |