(1R,14R)-9,20,25-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-21-ol
| Internal ID | 0fbf9fd5-05b3-4015-9cc3-c005fc860446 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (1R,14R)-9,20,25-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-21-ol |
| SMILES (Canonical) | CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)O)OC)OC |
| SMILES (Isomeric) | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6)OC)O)OC)OC |
| InChI | InChI=1S/C36H38N2O6/c1-38-14-12-23-18-30(41-3)32-20-26(23)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-34-24(11-13-37-27)19-33(42-4)35(39)36(34)44-32/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28-/m1/s1 |
| InChI Key | VPIWCSVVIJIYRD-VSGBNLITSA-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 (1R,14R)-9,20,25-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-21-ol](https://plantaedb.com/storage/docs/compounds/2023/11/cf7c5210-8761-11ee-b9f8-a9ef3aad81a1.jpg "2D Structure of (1R,14R)-9,20,25-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-21-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 | 99.43% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.79% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 94.18% | 91.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.12% | 85.14% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.48% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.57% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.76% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.27% | 89.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.40% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.08% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.07% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.45% | 89.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 85.34% | 90.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.65% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.24% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.14% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.01% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.20% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.20% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.04% | 90.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.99% | 82.38% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.49% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.29% | 90.71% |
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.
| Anisocycla jollyana |
| Caryomene olivascens |
| Cyclea barbata |
| PubChem | 23259240 |
| LOTUS | LTS0090785 |
| wikiData | Q105290813 |