Thalimirabine
| Internal ID | e115116e-e01b-404e-887b-9977460101ed |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (9S,28S)-4,16,17,21,22-pentamethoxy-10,27-dimethyl-2,19-dioxa-10,27-diazaheptacyclo[28.2.2.13,7.120,24.09,14.013,18.028,35]hexatriaconta-1(32),3,5,7(36),13(18),14,16,20,22,24(35),30,33-dodecaen-23-ol |
| SMILES (Canonical) | CN1CCC2=C3C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC3=C(C(=C2O)OC)OC)OC)OC)OC |
| SMILES (Isomeric) | CN1CCC2=C3[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CCN6C)OC3=C(C(=C2O)OC)OC)OC)OC)OC |
| InChI | InChI=1S/C39H44N2O8/c1-40-16-14-25-27-21-32(44-4)36(45-5)35(25)49-37-33-26(34(42)38(46-6)39(37)47-7)15-17-41(2)29(33)18-22-8-11-24(12-9-22)48-31-20-23(19-28(27)40)10-13-30(31)43-3/h8-13,20-21,28-29,42H,14-19H2,1-7H3/t28-,29-/m0/s1 |
| InChI Key | CLAUJNOKVABGOJ-VMPREFPWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H44N2O8 |
| Molecular Weight | 668.80 g/mol |
| Exact Mass | 668.30976637 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 6.30 |
| CHEMBL508184 |
| 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 | 98.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 94.14% | 91.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.66% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.07% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.91% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.24% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.75% | 98.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.66% | 92.98% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.24% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.09% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.16% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.88% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.30% | 89.62% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.90% | 95.53% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.69% | 95.62% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.52% | 82.38% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.33% | 100.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.19% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.95% | 90.71% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.22% | 95.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.22% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.35% | 91.49% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.96% | 89.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.59% | 100.00% |
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 delavayi |
| Thalictrum minus |
| PubChem | 44584065 |
| LOTUS | LTS0239427 |
| wikiData | Q104963131 |