(11R)-1,10,11-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one
| Internal ID | 2b24c09d-fe64-4f31-9749-0a3ea7914801 |
| Taxonomy | Organoheterocyclic compounds > Benzazepines |
| IUPAC Name | (11R)-1,10,11-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one |
| SMILES (Canonical) | CC1=CC(=C2C(C3=C(C=CC(=C3NC(=O)C2=C1OCC=C(C)C)CC=C(C)C)O)O)O |
| SMILES (Isomeric) | CC1=CC(=C2[C@H](C3=C(C=CC(=C3NC(=O)C2=C1OCC=C(C)C)CC=C(C)C)O)O)O |
| InChI | InChI=1S/C25H29NO5/c1-13(2)6-7-16-8-9-17(27)20-22(16)26-25(30)21-19(23(20)29)18(28)12-15(5)24(21)31-11-10-14(3)4/h6,8-10,12,23,27-29H,7,11H2,1-5H3,(H,26,30)/t23-/m1/s1 |
| InChI Key | FJWQQVOUWHGXSF-HSZRJFAPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H29NO5 |
| Molecular Weight | 423.50 g/mol |
| Exact Mass | 423.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 99.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (11R)-1,10,11-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/a0460440-862e-11ee-b971-a5d9e24df20a.jpg "2D Structure of (11R)-1,10,11-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)-5,11-dihydrobenzo[c][1]benzazepin-6-one")
| 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 | 99.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.87% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.09% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.98% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.97% | 99.15% |
| CHEMBL240 | Q12809 | HERG | 94.90% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.51% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.06% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.61% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.90% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.76% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.50% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.46% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.65% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.15% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.95% | 97.21% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.50% | 97.28% |
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.
| There are no matching plants. |
| PubChem | 162901933 |
| LOTUS | LTS0072595 |
| wikiData | Q104996379 |