(3S,22S)-10,11,15,16-tetramethoxy-4-methyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-27-ol
| Internal ID | 8ec69c58-bcdf-4815-9d06-3b2aa1e6ba01 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (3S,22S)-10,11,15,16-tetramethoxy-4-methyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-27-ol |
| SMILES (Canonical) | CN1CCC2=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)OC)O)OC)OC |
| SMILES (Isomeric) | CN1CCC2=C3C(=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6)OC)OC)O)OC)OC |
| InChI | InChI=1S/C37H40N2O7/c1-39-15-13-25-26-20-32(42-3)35(43-4)34(25)46-37-33-23(19-31(41-2)36(37)44-5)12-14-38-27(33)16-22-8-11-29(40)30(18-22)45-24-9-6-21(7-10-24)17-28(26)39/h6-11,18-20,27-28,38,40H,12-17H2,1-5H3/t27-,28-/m0/s1 |
| InChI Key | UUNKEDXSVBOYIU-NSOVKSMOSA-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) | 90.90 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (3S,22S)-10,11,15,16-tetramethoxy-4-methyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-27-ol](https://plantaedb.com/storage/docs/compounds/2023/11/59069510-865a-11ee-a5b2-69e983f975ec.jpg "2D Structure of (3S,22S)-10,11,15,16-tetramethoxy-4-methyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-27-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 | 99.10% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.95% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.67% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.79% | 85.14% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 91.23% | 91.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.95% | 98.75% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.94% | 95.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.69% | 91.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.59% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.42% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.07% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.88% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.68% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.10% | 90.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 85.59% | 91.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.53% | 89.62% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.25% | 80.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.09% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.55% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.64% | 89.50% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.87% | 82.67% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.18% | 90.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.98% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.81% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.56% | 82.38% |
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.
| Thalictrum flavum |
| PubChem | 162918640 |
| LOTUS | LTS0178617 |
| wikiData | Q105279465 |