2-But-2-enoyl-1-(1'-chloro-5-hexyl-2,3',4,5'-tetraoxo-2'-prop-1-enylspiro[3-azabicyclo[3.1.0]hexane-6,4'-cyclopentene]-1-carbonyl)-2-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydroindene-5-carboxylic acid
| Internal ID | 3ce65275-2488-4db0-82bf-2844e26656d8 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | 2-but-2-enoyl-1-(1'-chloro-5-hexyl-2,3',4,5'-tetraoxo-2'-prop-1-enylspiro[3-azabicyclo[3.1.0]hexane-6,4'-cyclopentene]-1-carbonyl)-2-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydroindene-5-carboxylic acid |
| SMILES (Canonical) | CCCCCCC12C(=O)NC(=O)C1(C23C(=O)C(=C(C3=O)Cl)C=CC)C(=O)C4C5C(CC(CC5CC4(C(=O)C=CC)O)C(=O)O)C |
| SMILES (Isomeric) | CCCCCCC12C(=O)NC(=O)C1(C23C(=O)C(=C(C3=O)Cl)C=CC)C(=O)C4C5C(CC(CC5CC4(C(=O)C=CC)O)C(=O)O)C |
| InChI | InChI=1S/C34H40ClNO9/c1-5-8-9-10-13-32-29(43)36-30(44)34(32,33(32)25(38)20(11-6-2)24(35)27(33)40)26(39)23-22-17(4)14-18(28(41)42)15-19(22)16-31(23,45)21(37)12-7-3/h6-7,11-12,17-19,22-23,45H,5,8-10,13-16H2,1-4H3,(H,41,42)(H,36,43,44) |
| InChI Key | KBWKWUJPGLJPHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H40ClNO9 |
| Molecular Weight | 642.10 g/mol |
| Exact Mass | 641.2391595 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 2-But-2-enoyl-1-(1'-chloro-5-hexyl-2,3',4,5'-tetraoxo-2'-prop-1-enylspiro[3-azabicyclo[3.1.0]hexane-6,4'-cyclopentene]-1-carbonyl)-2-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydroindene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9c64a150-860b-11ee-bab6-1983c8f5659a.jpg "2D Structure of 2-But-2-enoyl-1-(1'-chloro-5-hexyl-2,3',4,5'-tetraoxo-2'-prop-1-enylspiro[3-azabicyclo[3.1.0]hexane-6,4'-cyclopentene]-1-carbonyl)-2-hydroxy-7-methyl-1,3,3a,4,5,6,7,7a-octahydroindene-5-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.52% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.70% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.67% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.41% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.77% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.73% | 99.35% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.64% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.02% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.93% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.87% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.48% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.25% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.00% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.00% | 95.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.47% | 85.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.95% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.02% | 93.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.82% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.69% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.46% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.86% | 91.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.70% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.17% | 94.75% |
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 | 163085305 |
| LOTUS | LTS0103751 |
| wikiData | Q104170132 |