(8R,21S)-13,27-dimethoxy-22-methyl-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-dodecaene
| Internal ID | 277c10ab-d1db-4fce-a81f-ac2c35a32522 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (8R,21S)-13,27-dimethoxy-22-methyl-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-dodecaene |
| SMILES (Canonical) | CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7)O4)OC)OC |
| SMILES (Isomeric) | CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(O3)C=C8CCN7)O4)OC)OC |
| InChI | InChI=1S/C35H34N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27+/m1/s1 |
| InChI Key | DJAWTLHBPPQMPV-SXOMAYOGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H34N2O5 |
| Molecular Weight | 562.70 g/mol |
| Exact Mass | 562.24677219 g/mol |
| Topological Polar Surface Area (TPSA) | 61.40 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (8R,21S)-13,27-dimethoxy-22-methyl-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-dodecaene](https://plantaedb.com/storage/docs/compounds/2023/11/531acb90-8544-11ee-ba23-91a6fd2877af.jpg "2D Structure of (8R,21S)-13,27-dimethoxy-22-methyl-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-dodecaene")
| 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 | 99.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 93.71% | 91.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.30% | 93.99% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.51% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.08% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.63% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.14% | 95.89% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 88.77% | 90.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.55% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.04% | 89.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.96% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.24% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.21% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.41% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.58% | 95.78% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 81.07% | 96.86% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.61% | 89.62% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.15% | 82.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.01% | 93.40% |
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.
| Daphnandra apatela |
| PubChem | 93473840 |
| LOTUS | LTS0203293 |
| wikiData | Q104981897 |