(14R,27R)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene
| Internal ID | 468e5bbf-e55f-46e7-8f31-caca3a5373e5 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (14R,27R)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene |
| SMILES (Canonical) | CN1CCC2=CC3=C(C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(C=C8CCN7)OC)O4)OC)OCO3 |
| SMILES (Isomeric) | CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7)OC)O4)OC)OCO3 |
| InChI | InChI=1S/C36H36N2O6/c1-38-13-11-24-18-33-35(42-20-41-33)36-34(24)28(38)15-21-4-7-25(8-5-21)43-31-16-22(6-9-29(31)39-2)14-27-26-19-32(44-36)30(40-3)17-23(26)10-12-37-27/h4-9,16-19,27-28,37H,10-15,20H2,1-3H3/t27-,28-/m1/s1 |
| InChI Key | ZKIAZXMDELJIMQ-VSGBNLITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H36N2O6 |
| Molecular Weight | 592.70 g/mol |
| Exact Mass | 592.25733687 g/mol |
| Topological Polar Surface Area (TPSA) | 70.60 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of (14R,27R)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene](https://plantaedb.com/storage/docs/compounds/2023/11/621c8b60-85d8-11ee-b434-2d9cd6319bb2.jpg "2D Structure of (14R,27R)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene")
| 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 | 99.46% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.46% | 93.99% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.93% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.83% | 94.45% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 94.11% | 91.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.14% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.89% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.70% | 95.89% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 89.96% | 90.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.41% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.34% | 95.78% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.91% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.19% | 89.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.62% | 98.75% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.66% | 95.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.34% | 94.00% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 84.28% | 96.86% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.10% | 97.31% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.04% | 92.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.71% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.33% | 82.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.98% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.50% | 82.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.57% | 91.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.10% | 100.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 80.09% | 99.09% |
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.
| Stephania pierrei |
| Stephania rotunda |
| PubChem | 44559014 |
| LOTUS | LTS0200770 |
| wikiData | Q105378475 |