(21R)-10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaene
| Internal ID | 7d92feea-d69d-4572-8af8-9add442bcf23 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (21R)-10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaene |
| SMILES (Canonical) | CN1CCC2=CC(=C(C3=C2C1CC4=CC(=CC=C4)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC)O3)C=C5)OC)OC |
| SMILES (Isomeric) | CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=CC=C4)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC)O3)C=C5)OC)OC |
| InChI | InChI=1S/C36H36N2O5/c1-38-15-13-25-20-33(40-3)35(41-4)36-34(25)30(38)18-23-6-5-7-27(16-23)42-26-10-8-22(9-11-26)17-29-28-21-31(39-2)32(43-36)19-24(28)12-14-37-29/h5-11,16,19-21,30H,12-15,17-18H2,1-4H3/t30-/m1/s1 |
| InChI Key | AHOMFGXCQWFXTC-SSEXGKCCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H36N2O5 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.26242225 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of (21R)-10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaene](https://plantaedb.com/storage/docs/compounds/2023/11/25667340-8631-11ee-ab45-9b00b1799606.jpg "2D Structure of (21R)-10,14,15-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaene")
| 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 | 99.58% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 96.70% | 89.76% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.05% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 93.14% | 95.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.84% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.67% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.29% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.23% | 91.49% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 92.22% | 91.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.23% | 99.18% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.40% | 96.77% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 90.37% | 95.78% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.14% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.20% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.05% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.15% | 95.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.12% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.60% | 99.17% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 86.01% | 96.76% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 83.50% | 90.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.09% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.86% | 93.99% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 82.45% | 91.43% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.24% | 94.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.91% | 95.89% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.27% | 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 minus |
| PubChem | 163069993 |
| LOTUS | LTS0080279 |
| wikiData | Q104912369 |