(2,17-Diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl) butanoate
| Internal ID | 2106674f-1e26-41d4-a8ac-1a092f20be08 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (2,17-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl) butanoate |
| SMILES (Canonical) | CCCC(=O)OC1C=CC(=C)C(C2C(C(C(=O)O2)C)(C(C3C1(C4C(O4)C(C3C)OC(=O)C)C)OC(=O)C)O)Cl |
| SMILES (Isomeric) | CCCC(=O)OC1C=CC(=C)C(C2C(C(C(=O)O2)C)(C(C3C1(C4C(O4)C(C3C)OC(=O)C)C)OC(=O)C)O)Cl |
| InChI | InChI=1S/C28H37ClO10/c1-8-9-18(32)37-17-11-10-12(2)20(29)24-28(34,14(4)26(33)39-24)23(36-16(6)31)19-13(3)21(35-15(5)30)22-25(38-22)27(17,19)7/h10-11,13-14,17,19-25,34H,2,8-9H2,1,3-7H3 |
| InChI Key | MLAWVQOPJWMRSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H37ClO10 |
| Molecular Weight | 569.00 g/mol |
| Exact Mass | 568.2075251 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (2,17-Diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl) butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c524bf30-85c8-11ee-808b-d54c5e917c72.jpg "2D Structure of (2,17-Diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-12-yl) butanoate")
| 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 | 97.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.54% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.58% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.45% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.56% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.43% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.87% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.70% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.69% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.00% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.27% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.63% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.46% | 96.90% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.10% | 96.77% |
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 | 73819824 |
| LOTUS | LTS0085416 |
| wikiData | Q105166408 |