2-((S)-12b-Methyl-6,8,11-trioxo-2,3,6,8,11,12b-hexahydro-1H-5-oxa-benzo[k]acephenanthrylen-10-ylamino)-ethanesulfonic acid
| Internal ID | cc4b4808-a93e-4e16-be21-8d09468a9492 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-6-yl]amino]ethanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H19NO7S/c1-22-4-2-3-11-10-30-21(18(11)22)20(26)14-7-12-13(8-15(14)22)19(25)16(9-17(12)24)23-5-6-31(27,28)29/h7-10,23H,2-6H2,1H3,(H,27,28,29)/t22-/m0/s1 |
| InChI Key | LDGLARZBIFFBOX-QFIPXVFZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H19NO7S |
| Molecular Weight | 441.50 g/mol |
| Exact Mass | 441.08822312 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 2-((S)-12b-Methyl-6,8,11-trioxo-2,3,6,8,11,12b-hexahydro-1H-5-oxa-benzo[k]acephenanthrylen-10-ylamino)-ethanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/251f8500-8689-11ee-9955-b71ed848c04b.jpg "2D Structure of 2-((S)-12b-Methyl-6,8,11-trioxo-2,3,6,8,11,12b-hexahydro-1H-5-oxa-benzo[k]acephenanthrylen-10-ylamino)-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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.98% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.44% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.11% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.14% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.84% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.22% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.73% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.74% | 94.73% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.20% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.77% | 94.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.48% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.09% | 100.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.01% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.45% | 94.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.29% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.12% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.10% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.73% | 93.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.72% | 95.93% |
| CHEMBL4699 | O60725 | Isoprenylcysteine carboxyl methyltransferase | 80.24% | 100.00% |
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 | 10527116 |
| LOTUS | LTS0070686 |
| wikiData | Q105150203 |