(8S,21S)-27-methoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol
| Internal ID | 8d3565ac-e21b-48b7-9df6-f1ffa41998ef |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (8S,21S)-27-methoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol |
| SMILES (Canonical) | COC1=C2C3=C4C(CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O2)C=C8CCN7)O3)O)NCCC4=C1 |
| SMILES (Isomeric) | COC1=C2C3=C4[C@H](CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O2)C=C8CCN7)O3)O)NCCC4=C1 |
| InChI | InChI=1S/C33H30N2O5/c1-37-30-16-21-9-11-35-25-12-18-2-5-22(6-3-18)38-27-14-19(4-7-26(27)36)13-24-23-17-29-28(15-20(23)8-10-34-24)39-32(30)33(40-29)31(21)25/h2-7,14-17,24-25,34-36H,8-13H2,1H3/t24-,25-/m0/s1 |
| InChI Key | OAWGKKIFJCSKPT-DQEYMECFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H30N2O5 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.21547206 g/mol |
| Topological Polar Surface Area (TPSA) | 81.20 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (8S,21S)-27-methoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/09c562d0-85ff-11ee-b4f1-f1c76ee58d3e.jpg "2D Structure of (8S,21S)-27-methoxy-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.38% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.08% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.77% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.37% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.93% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.68% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.96% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.04% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.46% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.37% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.71% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.48% | 95.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.31% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.30% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.60% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.37% | 96.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.25% | 85.14% |
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 cymosa |
| PubChem | 163105330 |
| LOTUS | LTS0164356 |
| wikiData | Q105188847 |