2-(7,15-Dihydroxy-2-methyl-5,9,11-trioxo-18-sulfooxy-8-azapentacyclo[10.8.0.02,10.06,10.014,19]icosa-1(20),12,14,16,18-pentaen-8-yl)ethanesulfonic acid
| Internal ID | f2b479db-7edb-4fdf-b0cf-b4a03d5cc7c0 |
| Taxonomy | Benzenoids > Fluorenes |
| IUPAC Name | 2-(7,15-dihydroxy-2-methyl-5,9,11-trioxo-18-sulfooxy-8-azapentacyclo[10.8.0.02,10.06,10.014,19]icosa-1(20),12,14,16,18-pentaen-8-yl)ethanesulfonic acid |
| SMILES (Canonical) | CC12CCC(=O)C3C1(C(=O)C4=CC5=C(C=CC(=C5C=C24)OS(=O)(=O)O)O)C(=O)N(C3O)CCS(=O)(=O)O |
| SMILES (Isomeric) | CC12CCC(=O)C3C1(C(=O)C4=CC5=C(C=CC(=C5C=C24)OS(=O)(=O)O)O)C(=O)N(C3O)CCS(=O)(=O)O |
| InChI | InChI=1S/C22H21NO12S2/c1-21-5-4-15(25)17-19(27)23(6-7-36(29,30)31)20(28)22(17,21)18(26)12-8-10-11(9-13(12)21)16(3-2-14(10)24)35-37(32,33)34/h2-3,8-9,17,19,24,27H,4-7H2,1H3,(H,29,30,31)(H,32,33,34) |
| InChI Key | VKBAQAIYPKZCSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H21NO12S2 |
| Molecular Weight | 555.50 g/mol |
| Exact Mass | 555.05051745 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of 2-(7,15-Dihydroxy-2-methyl-5,9,11-trioxo-18-sulfooxy-8-azapentacyclo[10.8.0.02,10.06,10.014,19]icosa-1(20),12,14,16,18-pentaen-8-yl)ethanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bded8d30-8597-11ee-b2cb-cb2d1e788f86.jpg "2D Structure of 2-(7,15-Dihydroxy-2-methyl-5,9,11-trioxo-18-sulfooxy-8-azapentacyclo[10.8.0.02,10.06,10.014,19]icosa-1(20),12,14,16,18-pentaen-8-yl)ethanesulfonic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.20% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.24% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.31% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.81% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.16% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.75% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.47% | 94.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 86.91% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.04% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.02% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.28% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.93% | 92.94% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.42% | 95.83% |
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 | 74369052 |
| LOTUS | LTS0089935 |
| wikiData | Q105287643 |