(3R,4aR,12bS)-3,7,8,10,12b-pentahydroxy-9,12-dimethoxy-3-[(2R)-1-methylaziridin-2-yl]-2,4,4a,5-tetrahydrobenzo[a]anthracene-1,6-dione
| Internal ID | 8ecb0c5e-43d8-4dec-b48d-11ef833b15b1 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (3R,4aR,12bS)-3,7,8,10,12b-pentahydroxy-9,12-dimethoxy-3-[(2R)-1-methylaziridin-2-yl]-2,4,4a,5-tetrahydrobenzo[a]anthracene-1,6-dione |
| SMILES (Canonical) | CN1CC1C2(CC3CC(=O)C4=C(C5=C(C(=C(C=C5C(=C4C3(C(=O)C2)O)OC)O)OC)O)O)O |
| SMILES (Isomeric) | CN1C[C@@H]1[C@]2(C[C@@H]3CC(=O)C4=C(C5=C(C(=C(C=C5C(=C4[C@@]3(C(=O)C2)O)OC)O)OC)O)O)O |
| InChI | InChI=1S/C23H25NO9/c1-24-8-13(24)22(30)6-9-4-11(25)16-17(23(9,31)14(27)7-22)20(32-2)10-5-12(26)21(33-3)19(29)15(10)18(16)28/h5,9,13,26,28-31H,4,6-8H2,1-3H3/t9-,13+,22+,23+,24?/m0/s1 |
| InChI Key | FGEKNLXFZXJGOO-GLPYTGQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25NO9 |
| Molecular Weight | 459.40 g/mol |
| Exact Mass | 459.15293138 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (3R,4aR,12bS)-3,7,8,10,12b-pentahydroxy-9,12-dimethoxy-3-[(2R)-1-methylaziridin-2-yl]-2,4,4a,5-tetrahydrobenzo[a]anthracene-1,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/aff217e0-881f-11ee-9fb6-65dda4c70e3d.jpg "2D Structure of (3R,4aR,12bS)-3,7,8,10,12b-pentahydroxy-9,12-dimethoxy-3-[(2R)-1-methylaziridin-2-yl]-2,4,4a,5-tetrahydrobenzo[a]anthracene-1,6-dione")
| 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 | 97.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.71% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.86% | 85.14% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 94.04% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.79% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.68% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.00% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.94% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.88% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.18% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.23% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.39% | 95.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.98% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.49% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.36% | 97.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.06% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.48% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.07% | 92.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.97% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.89% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.75% | 91.19% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.53% | 93.99% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.18% | 96.67% |
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 | 162930574 |
| LOTUS | LTS0191651 |
| wikiData | Q104994852 |