[(1R,3R,13R,14S,17R,18S,19R,20R,21S,22S,23S,24S,25R)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate
| Internal ID | 7e92ec86-0d3b-45dc-ac53-e20ab13d4c7b |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [(1R,3R,13R,14S,17R,18S,19R,20R,21S,22S,23S,24S,25R)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate |
| SMILES (Canonical) | CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C(=O)O[C@@H]2[C@H]([C@@H]([C@]3([C@@H]([C@H]([C@H]4[C@@H]([C@]3([C@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C |
| InChI | InChI=1S/C43H49NO18/c1-20-21(2)37(50)60-34-32(57-24(5)47)36(61-38(51)27-14-11-10-12-15-27)42(19-54-22(3)45)35(59-26(7)49)31(56-23(4)46)29-33(58-25(6)48)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21+,29+,31+,32-,33+,34-,35-,36+,40+,41-,42-,43-/m1/s1 |
| InChI Key | PPRQMPUDIUVHQX-ZDGXPXSPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H49NO18 |
| Molecular Weight | 867.80 g/mol |
| Exact Mass | 867.29496371 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,13R,14S,17R,18S,19R,20R,21S,22S,23S,24S,25R)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/87801860-85b2-11ee-899e-df261563e424.jpg "2D Structure of [(1R,3R,13R,14S,17R,18S,19R,20R,21S,22S,23S,24S,25R)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.34% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.20% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.06% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.45% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.02% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.01% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.77% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.60% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.64% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.99% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.68% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.20% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.69% | 94.42% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.35% | 83.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.46% | 93.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.16% | 93.10% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.00% | 96.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.78% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.59% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.50% | 94.62% |
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.
| Gymnosporia putterlickioides subsp. putterlickioides |
| Tripterygium wilfordii |
| PubChem | 162968439 |
| LOTUS | LTS0101041 |
| wikiData | Q105213023 |