(12S)-7,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol
| Internal ID | 45135218-e2a9-4b8f-a56e-429fa2b45f53 |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | (12S)-7,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol |
| SMILES (Canonical) | CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C5C(=C2OC)OCO5)OC)O |
| SMILES (Isomeric) | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C5C(=C2OC)OCO5)OC)O |
| InChI | InChI=1S/C20H21NO5/c1-21-5-4-11-16-13(21)6-10-7-14(22)15(23-2)8-12(10)17(16)19-20(18(11)24-3)26-9-25-19/h7-8,13,22H,4-6,9H2,1-3H3/t13-/m0/s1 |
| InChI Key | CELDISJHFVNAQK-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) | 60.40 Ų |
| XlogP | 2.90 |
| NSC-785179 |
![2D Structure of (12S)-7,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/60739b00-8760-11ee-99a0-3bb8dec7127d.jpg "2D Structure of (12S)-7,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-16-ol")
| 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 | 98.82% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.70% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.35% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.86% | 93.40% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.18% | 91.79% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 94.01% | 95.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 93.02% | 91.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.80% | 90.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 91.67% | 96.76% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 91.42% | 82.67% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.98% | 95.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.24% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.11% | 86.33% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 88.87% | 88.48% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.41% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.84% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.26% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.92% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.71% | 98.75% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.36% | 95.53% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.35% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.49% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.21% | 92.94% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.00% | 95.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.71% | 95.89% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 81.35% | 96.86% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.04% | 95.78% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.69% | 93.99% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 80.66% | 90.95% |
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.
| Siraitia grosvenorii |
| Thalictrum isopyroides |
| PubChem | 155806685 |
| LOTUS | LTS0087139 |
| wikiData | Q105217590 |