[14-(3-Hydroxy-3-methylbutanoyl)oxy-10-methyl-5-(2-methylbutanoyloxy)-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-8-yl] 3-hydroxy-3-methylbutanoate
| Internal ID | 2147f91f-2324-46ba-8025-cf036af58d20 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [14-(3-hydroxy-3-methylbutanoyl)oxy-10-methyl-5-(2-methylbutanoyloxy)-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-8-yl] 3-hydroxy-3-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C2CC(C3C24CC5C3(C(=O)OC(C5OC(=O)CC(C)(C)O)C4=CO1)C)OC(=O)CC(C)(C)O |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C2CC(C3C24CC5C3(C(=O)OC(C5OC(=O)CC(C)(C)O)C4=CO1)C)OC(=O)CC(C)(C)O |
| InChI | InChI=1S/C30H42O11/c1-8-14(2)24(33)41-25-15-9-18(38-19(31)11-27(3,4)35)23-29(7)16-10-30(15,23)17(13-37-25)22(40-26(29)34)21(16)39-20(32)12-28(5,6)36/h13-16,18,21-23,25,35-36H,8-12H2,1-7H3 |
| InChI Key | DNSXUAZEOOUJBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O11 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [14-(3-Hydroxy-3-methylbutanoyl)oxy-10-methyl-5-(2-methylbutanoyloxy)-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-8-yl] 3-hydroxy-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/12750090-85ad-11ee-9418-d3cfa73da89b.jpg "2D Structure of [14-(3-Hydroxy-3-methylbutanoyl)oxy-10-methyl-5-(2-methylbutanoyloxy)-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-8-yl] 3-hydroxy-3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.94% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.28% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.48% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.02% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.79% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.79% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.62% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.06% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.02% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.93% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.06% | 98.03% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.01% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.34% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.52% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.16% | 94.45% |
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.
| Trixis grisebachii |
| PubChem | 14355436 |
| LOTUS | LTS0140071 |
| wikiData | Q104985728 |