16-deoxo-paraherquamide J
| Internal ID | d8760b3a-2d6b-4acd-8486-36f7d64e7438 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1'S,5'R,7'S,8R,9'S)-4,4,5',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione |
| SMILES (Canonical) | CC1CC23CC4C(C5(CC4(CN2C1)N(C3=O)C)C6=C(C7=C(C=C6)OC(C=CO7)(C)C)NC5=O)(C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@]23C[C@@H]4[C@@](C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(C=CO7)(C)C)NC5=O)(CN2C1)N(C3=O)C |
| InChI | InChI=1S/C28H35N3O4/c1-16-11-26-12-19-25(4,5)28(14-27(19,15-31(26)13-16)30(6)23(26)33)17-7-8-18-21(20(17)29-22(28)32)34-10-9-24(2,3)35-18/h7-10,16,19H,11-15H2,1-6H3,(H,29,32)/t16-,19+,26+,27-,28-/m1/s1 |
| InChI Key | UCHMXMCBFDOYNC-HTEKFMMOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H35N3O4 |
| Molecular Weight | 477.60 g/mol |
| Exact Mass | 477.26275661 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 2.90 |
| 16-deoxo-paraherquamide J |
| BDBM50499721 |
| 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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.37% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.44% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.13% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.15% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.91% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.33% | 96.77% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.74% | 94.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.59% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.03% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.70% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.37% | 94.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.94% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.44% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.95% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.69% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.23% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 127037732 |
| LOTUS | LTS0072781 |
| wikiData | Q75054987 |