(4R,9R,18R,19R,21S)-21-hydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-11,14-dione
| Internal ID | 628835d5-a7c8-42e0-8654-e8a9c13ab8e9 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | (4R,9R,18R,19R,21S)-21-hydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-11,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27N3O6/c1-8-17(26)13-12(18(27)19(8)29-3)11(7-25)24-16-14-9(6-10(20(24)28)22(14)2)21-23(15(13)16)4-5-30-21/h9-11,14-16,20-21,25,28H,4-7H2,1-3H3/t9?,10?,11?,14-,15-,16-,20+,21-/m1/s1 |
| InChI Key | SXDWNOFDSOXRRM-MOOYICRRSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H27N3O6 |
| Molecular Weight | 417.50 g/mol |
| Exact Mass | 417.18998559 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of (4R,9R,18R,19R,21S)-21-hydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-11,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/256f0e40-854b-11ee-a861-0b480ff85547.jpg "2D Structure of (4R,9R,18R,19R,21S)-21-hydroxy-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-11,14-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.87% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.78% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.42% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.03% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.90% | 86.33% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.93% | 98.46% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.21% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.11% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.90% | 94.66% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.83% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.88% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 95.89% |
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.
| There are no matching plants. |
| PubChem | 101676260 |
| LOTUS | LTS0165682 |
| wikiData | Q105263056 |