4-Chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.02,19.05,18.07,16.08,13]pentacosa-2,4,7(16),8(13),9,11,14,18-octaene-6,17-dione
| Internal ID | dfcfeedb-f1af-4934-bc8e-3b43da9385ff |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.02,19.05,18.07,16.08,13]pentacosa-2,4,7(16),8(13),9,11,14,18-octaene-6,17-dione |
| SMILES (Canonical) | CC1C(C2(CC(O1)C3=CC(=C4C(=C3N2)C(=O)C5=C(C4=O)C6=C(C=C5)C=C(C=C6)C)Cl)C)O |
| SMILES (Isomeric) | CC1C(C2(CC(O1)C3=CC(=C4C(=C3N2)C(=O)C5=C(C4=O)C6=C(C=C5)C=C(C=C6)C)Cl)C)O |
| InChI | InChI=1S/C26H22ClNO4/c1-11-4-6-14-13(8-11)5-7-15-19(14)24(30)20-17(27)9-16-18-10-26(3,25(31)12(2)32-18)28-22(16)21(20)23(15)29/h4-9,12,18,25,28,31H,10H2,1-3H3 |
| InChI Key | VRJIWWHHNNFQNO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H22ClNO4 |
| Molecular Weight | 447.90 g/mol |
| Exact Mass | 447.1237359 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 4-Chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.02,19.05,18.07,16.08,13]pentacosa-2,4,7(16),8(13),9,11,14,18-octaene-6,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/12a87970-85ff-11ee-9c02-071b5d236fa7.jpg "2D Structure of 4-Chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.02,19.05,18.07,16.08,13]pentacosa-2,4,7(16),8(13),9,11,14,18-octaene-6,17-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 | 98.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.23% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 94.62% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.50% | 93.03% |
| CHEMBL240 | Q12809 | HERG | 92.43% | 89.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.30% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.07% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.62% | 96.21% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.79% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.98% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.96% | 97.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.49% | 85.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.76% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.46% | 96.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.19% | 93.18% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.90% | 89.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.72% | 96.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.37% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.03% | 100.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.72% | 80.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.32% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.32% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.12% | 96.90% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 81.45% | 92.67% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.12% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.96% | 86.33% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.71% | 98.00% |
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.
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| There are no matching plants. |
| PubChem | 74076505 |
| LOTUS | LTS0122266 |
| wikiData | Q104199721 |