20,21,25-Trimethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol
| Internal ID | 90282001-a10c-4c13-819f-ae7c22675c0d |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 20,21,25-trimethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol |
| SMILES (Canonical) | CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)OC)O)OC |
| SMILES (Isomeric) | CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)OC)O)OC |
| InChI | InChI=1S/C36H38N2O6/c1-38-14-12-23-18-31(40-2)32-20-26(23)28(38)16-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)15-27-34-24(11-13-37-27)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3 |
| InChI Key | VMBPWANOQIHTJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H38N2O6 |
| Molecular Weight | 594.70 g/mol |
| Exact Mass | 594.27298694 g/mol |
| Topological Polar Surface Area (TPSA) | 81.60 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of 20,21,25-Trimethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/cbb73740-883f-11ee-b70b-9305385e967e.jpg "2D Structure of 20,21,25-Trimethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-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 | 99.30% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.55% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.83% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 93.78% | 91.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.38% | 95.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.18% | 85.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.75% | 91.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.72% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.82% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.39% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.34% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.84% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.22% | 92.94% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.54% | 82.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.47% | 93.40% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.43% | 80.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.37% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.14% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.97% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.45% | 94.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.30% | 90.95% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.91% | 91.79% |
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.
| Cocculus pendulus |
| Pycnarrhena novoguineensis |
| PubChem | 13890731 |
| LOTUS | LTS0097256 |
| wikiData | Q105288884 |