(10S,23R)-28,29,36-trimethoxy-9-methyl-2,16-dioxa-9,24-diazaheptacyclo[21.6.2.23,6.212,15.117,21.05,10.027,31]hexatriaconta-1(29),3(36),4,6(35),12(34),13,15(33),17,19,21(32),27,30-dodecaen-18-ol
| Internal ID | 27b34816-eb15-4e76-a277-91af7fb33a15 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (10S,23R)-28,29,36-trimethoxy-9-methyl-2,16-dioxa-9,24-diazaheptacyclo[21.6.2.23,6.212,15.117,21.05,10.027,31]hexatriaconta-1(29),3(36),4,6(35),12(34),13,15(33),17,19,21(32),27,30-dodecaen-18-ol |
| SMILES (Canonical) | CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6)OC)OC)O3)O)OC |
| SMILES (Isomeric) | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C(=C7CCN6)OC)OC)O3)O)OC |
| InChI | InChI=1S/C36H38N2O6/c1-38-14-12-23-18-32(40-2)33-19-26(23)29(38)16-21-5-8-24(9-6-21)43-31-17-22(7-10-30(31)39)15-28-27-20-34(44-33)36(42-4)35(41-3)25(27)11-13-37-28/h5-10,17-20,28-29,37,39H,11-16H2,1-4H3/t28-,29+/m1/s1 |
| InChI Key | NMHYEZPUNIEOEM-WDYNHAJCSA-N |
| Popularity | 3 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 (10S,23R)-28,29,36-trimethoxy-9-methyl-2,16-dioxa-9,24-diazaheptacyclo[21.6.2.23,6.212,15.117,21.05,10.027,31]hexatriaconta-1(29),3(36),4,6(35),12(34),13,15(33),17,19,21(32),27,30-dodecaen-18-ol](https://plantaedb.com/storage/docs/compounds/2023/11/eb437ae0-8256-11ee-b419-cb9caf312624.jpg "2D Structure of (10S,23R)-28,29,36-trimethoxy-9-methyl-2,16-dioxa-9,24-diazaheptacyclo[21.6.2.23,6.212,15.117,21.05,10.027,31]hexatriaconta-1(29),3(36),4,6(35),12(34),13,15(33),17,19,21(32),27,30-dodecaen-18-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 | 99.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.29% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.19% | 93.99% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 94.08% | 91.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.92% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.90% | 93.40% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.91% | 95.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.28% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.98% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.90% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.82% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.54% | 82.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.48% | 91.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.35% | 89.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.97% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.10% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.10% | 94.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.05% | 80.78% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.98% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.11% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.71% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.55% | 99.17% |
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.
| Pycnarrhena ozantha |
| Stephania cephalantha |
| Stephania pierrei |
| PubChem | 162700763 |
| LOTUS | LTS0226776 |
| wikiData | Q105181786 |