(13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one
| Internal ID | 04936bd6-5198-4608-84ee-65f525ea1722 |
| Taxonomy | Alkaloids and derivatives > Protoberberine alkaloids and derivatives |
| IUPAC Name | (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one |
| SMILES (Canonical) | C[N+]12CCC3=CC4=C(C(=C3C1C(=O)C5=C(C2)C6=C(C=C5)OCO6)OC)OCO4 |
| SMILES (Isomeric) | C[N@@+]12CCC3=CC4=C(C(=C3C1C(=O)C5=C(C2)C6=C(C=C5)OCO6)OC)OCO4 |
| InChI | InChI=1S/C21H20NO6/c1-22-6-5-11-7-15-20(28-10-26-15)21(24-2)16(11)17(22)18(23)12-3-4-14-19(13(12)8-22)27-9-25-14/h3-4,7,17H,5-6,8-10H2,1-2H3/q+1/t17?,22-/m0/s1 |
| InChI Key | SFKICQDFOFOUIY-UGNFMNBCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20NO6+ |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.12906236 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one](https://plantaedb.com/storage/docs/compounds/2023/11/7daab710-81ef-11ee-ad2f-59c3d8b2c6fa.jpg "2D Structure of (13S)-3-methoxy-13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.90% | 96.77% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.18% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.06% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.03% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.52% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.66% | 86.33% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 91.19% | 82.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.58% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.30% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.14% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.81% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.82% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 83.64% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.42% | 95.89% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.17% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.64% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.57% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.86% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.80% | 94.00% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.70% | 82.50% |
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.
| Romneya coulteri |
| PubChem | 101036654 |
| LOTUS | LTS0085332 |
| wikiData | Q105251803 |