(1R)-18,19-dimethoxy-6,8-dioxa-14-azapentacyclo[12.8.0.03,11.05,9.017,22]docosa-3,5(9),10,17(22),18,20-hexaene-2,15-dione
| Internal ID | b32d3e2d-6355-4d43-909b-b79a82080472 |
| Taxonomy | Organoheterocyclic compounds > Benzazepines |
| IUPAC Name | (1R)-18,19-dimethoxy-6,8-dioxa-14-azapentacyclo[12.8.0.03,11.05,9.017,22]docosa-3,5(9),10,17(22),18,20-hexaene-2,15-dione |
| SMILES (Canonical) | COC1=C(C2=C(C=C1)C3C(=O)C4=CC5=C(C=C4CCN3C(=O)C2)OCO5)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1)[C@@H]3C(=O)C4=CC5=C(C=C4CCN3C(=O)C2)OCO5)OC |
| InChI | InChI=1S/C21H19NO6/c1-25-15-4-3-12-14(21(15)26-2)9-18(23)22-6-5-11-7-16-17(28-10-27-16)8-13(11)20(24)19(12)22/h3-4,7-8,19H,5-6,9-10H2,1-2H3/t19-/m1/s1 |
| InChI Key | RIGDPEKYCIWKDD-LJQANCHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H19NO6 |
| Molecular Weight | 381.40 g/mol |
| Exact Mass | 381.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 74.30 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (1R)-18,19-dimethoxy-6,8-dioxa-14-azapentacyclo[12.8.0.03,11.05,9.017,22]docosa-3,5(9),10,17(22),18,20-hexaene-2,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ccafa2c0-86d8-11ee-8ecf-172173e9636a.jpg "2D Structure of (1R)-18,19-dimethoxy-6,8-dioxa-14-azapentacyclo[12.8.0.03,11.05,9.017,22]docosa-3,5(9),10,17(22),18,20-hexaene-2,15-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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.87% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.09% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.60% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.08% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.33% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.71% | 93.40% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 90.51% | 82.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.93% | 98.75% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 87.96% | 91.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.91% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.90% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.29% | 90.71% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.06% | 92.98% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.18% | 96.09% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 84.96% | 90.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.90% | 94.00% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 84.67% | 96.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.51% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.54% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.13% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.67% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.60% | 89.62% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.84% | 92.38% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.79% | 95.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.35% | 97.14% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.32% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.23% | 97.33% |
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.
| Xanthorhiza simplicissima |
| PubChem | 163189171 |
| LOTUS | LTS0046191 |
| wikiData | Q105236826 |