Methyl 15-hydroxy-17-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
| Internal ID | 42b76394-fbba-48ae-aa76-c6b0c7fe5c77 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl 15-hydroxy-17-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C2C1CC3C4=C(CCN3CC2O)C5=CC=CC=C5N4)OCC6C(C(C(C(O6)O)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=COC(C2C1CC3C4=C(CCN3CC2O)C5=CC=CC=C5N4)OCC6C(C(C(C(O6)O)O)O)O |
| InChI | InChI=1S/C27H34N2O10/c1-36-25(34)15-10-37-27(38-11-19-22(31)23(32)24(33)26(35)39-19)20-14(15)8-17-21-13(6-7-29(17)9-18(20)30)12-4-2-3-5-16(12)28-21/h2-5,10,14,17-20,22-24,26-28,30-33,35H,6-9,11H2,1H3 |
| InChI Key | XAGPYTGPQVWFAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34N2O10 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.22134529 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of Methyl 15-hydroxy-17-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d3d7fdc0-85ef-11ee-8657-6f116937f18e.jpg "2D Structure of Methyl 15-hydroxy-17-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate")
| 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 | 99.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.79% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.20% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 90.47% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.74% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.60% | 95.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.94% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.23% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.86% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.29% | 95.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.05% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.85% | 90.00% |
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.
| Uncaria rhynchophylla |
| PubChem | 162954031 |
| LOTUS | LTS0011829 |
| wikiData | Q105323917 |