(1R,14R,15R)-6,20,25-trimethoxy-15,30-dimethyl-15-oxido-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol
| Internal ID | d9bbef0c-ac4a-48d9-a932-b4cfe2745347 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (1R,14R,15R)-6,20,25-trimethoxy-15,30-dimethyl-15-oxido-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol |
| SMILES (Canonical) | CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(O3)C(=C(C=C7CC[N+]6(C)[O-])OC)O)C=C5)OC |
| SMILES (Isomeric) | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@@H]6C7=C(O3)C(=C(C=C7CC[N@@+]6(C)[O-])OC)O)C=C5)OC |
| InChI | InChI=1S/C37H40N2O7/c1-38-14-12-24-19-31(43-4)33-21-27(24)28(38)16-23-8-11-30(42-3)32(18-23)45-26-9-6-22(7-10-26)17-29-35-25(13-15-39(29,2)41)20-34(44-5)36(40)37(35)46-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-,39-/m1/s1 |
| InChI Key | BMNWTEXRVYGPQW-SYHDGPRRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H40N2O7 |
| Molecular Weight | 624.70 g/mol |
| Exact Mass | 624.28355162 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (1R,14R,15R)-6,20,25-trimethoxy-15,30-dimethyl-15-oxido-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d8e125d0-864b-11ee-ba3c-6fd78f536c0e.jpg "2D Structure of (1R,14R,15R)-6,20,25-trimethoxy-15,30-dimethyl-15-oxido-8,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),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 | 99.61% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.25% | 93.99% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 95.53% | 91.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.16% | 85.14% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 94.25% | 95.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.07% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.40% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.15% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.02% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.81% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.54% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.04% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.56% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.70% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.56% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.18% | 91.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.44% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.37% | 82.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.03% | 90.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.97% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.81% | 90.71% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.11% | 99.09% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.97% | 92.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.73% | 89.50% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 80.13% | 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.
| Anisocycla jollyana |
| PubChem | 163189595 |
| LOTUS | LTS0139029 |
| wikiData | Q104938465 |