9-[[9-(Chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
| Internal ID | e12984d2-690f-4bfe-9e15-99f4c7fefa73 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 9-[[9-(chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid |
| SMILES (Canonical) | CC(C)C1CCC(C2C1C=C(COC2=O)C(=O)O)(COC(=O)C3=CC4C(CCC(C4C(=O)OC3)(CCl)O)C(C)C)O |
| SMILES (Isomeric) | CC(C)C1CCC(C2C1C=C(COC2=O)C(=O)O)(COC(=O)C3=CC4C(CCC(C4C(=O)OC3)(CCl)O)C(C)C)O |
| InChI | InChI=1S/C30H41ClO10/c1-15(2)19-5-7-29(37,13-31)23-22(19)10-18(12-40-27(23)35)26(34)41-14-30(38)8-6-20(16(3)4)21-9-17(25(32)33)11-39-28(36)24(21)30/h9-10,15-16,19-24,37-38H,5-8,11-14H2,1-4H3,(H,32,33) |
| InChI Key | FIEQQNHDRLOILS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H41ClO10 |
| Molecular Weight | 597.10 g/mol |
| Exact Mass | 596.2388252 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 9-[[9-(Chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f22adc90-844d-11ee-a101-99096c8c0d2f.jpg "2D Structure of 9-[[9-(Chloromethyl)-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.87% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.92% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.38% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.03% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.87% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.09% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.98% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.80% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.22% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.18% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.08% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814286 |
| LOTUS | LTS0223116 |
| wikiData | Q103819026 |