Chloropreussomerin B
| Internal ID | c501b173-dc2e-4c55-913e-8161d6bf5487 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1S,9S,10S,11S,20R)-9-chloro-6-hydroxy-10,20-dimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione |
| SMILES (Canonical) | COC1CC(=O)C2=C3C14OC5=C6C(=C(C=C5)O)C(=O)C(C(C6(O4)OC3=CC=C2)OC)Cl |
| SMILES (Isomeric) | CO[C@@H]1CC(=O)C2=C3[C@@]14OC5=C6C(=C(C=C5)O)C(=O)[C@H]([C@H]([C@]6(O4)OC3=CC=C2)OC)Cl |
| InChI | InChI=1S/C22H17ClO8/c1-27-14-8-11(25)9-4-3-5-12-16(9)21(14)29-13-7-6-10(24)15-17(13)22(30-12,31-21)20(28-2)18(23)19(15)26/h3-7,14,18,20,24H,8H2,1-2H3/t14-,18-,20-,21-,22+/m1/s1 |
| InChI Key | BZDPAFWDOHFSJX-ZDAMRSHRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H17ClO8 |
| Molecular Weight | 444.80 g/mol |
| Exact Mass | 444.0611952 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.20 |
| CHEMBL3892151 |
| 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 | 98.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.97% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.83% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.78% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.92% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.86% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.48% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.04% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.14% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.83% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.59% | 97.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.77% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.27% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.06% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 85.40% | 89.76% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.83% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.98% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.81% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.62% | 96.00% |
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 | 132522277 |
| LOTUS | LTS0052750 |
| wikiData | Q104950390 |