(12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene
| Internal ID | 4e118218-082b-4c5f-b610-04b2b7e0e955 |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene |
| SMILES (Canonical) | COC1=C(C(=C2C3=CC4=C(C=C3CC5C2=C1CCN5)OCO4)OC)OC |
| SMILES (Isomeric) | COC1=C(C(=C2C3=CC4=C(C=C3C[C@H]5C2=C1CCN5)OCO4)OC)OC |
| InChI | InChI=1S/C20H21NO5/c1-22-18-11-4-5-21-13-6-10-7-14-15(26-9-25-14)8-12(10)17(16(11)13)19(23-2)20(18)24-3/h7-8,13,21H,4-6,9H2,1-3H3/t13-/m0/s1 |
| InChI Key | BRFSQLJZEXODAM-ZDUSSCGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H21NO5 |
| Molecular Weight | 355.40 g/mol |
| Exact Mass | 355.14197277 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene](https://plantaedb.com/storage/docs/compounds/2023/11/90a54dd0-8577-11ee-bbfd-6d8bdb365a9c.jpg "2D Structure of (12S)-17,18,19-trimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene")
| 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 | 97.69% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 92.75% | 80.96% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.56% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.01% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.75% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.45% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.92% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.06% | 96.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.41% | 91.49% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 87.23% | 95.55% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.85% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.70% | 92.68% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.46% | 95.89% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 86.03% | 82.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.88% | 100.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 85.03% | 88.48% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.26% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.79% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.15% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.65% | 85.30% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.87% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.53% | 98.75% |
| CHEMBL5543 | Q9Y463 | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 80.47% | 94.70% |
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.
| Xylopia parviflora |
| PubChem | 163009713 |
| LOTUS | LTS0212158 |
| wikiData | Q104944772 |