[(1R,2R,3S,4R,9S,10S,13S,16S,18S,19S)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate
| Internal ID | d921314f-9d0f-4e2e-aa82-7976ae68c8b9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2R,3S,4R,9S,10S,13S,16S,18S,19S)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(CCCC2(C3CCC4C5C3(C1OC(=O)C)C(OC5OC4=O)O)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]2[C@@](CCCC2(C)C)([C@@H]3CC[C@H]4[C@H]5[C@]3([C@H]1OC(=O)C)[C@H](O[C@H]5OC4=O)O)C |
| InChI | InChI=1S/C24H34O8/c1-11(25)29-16-17-22(3,4)9-6-10-23(17,5)14-8-7-13-15-20(31-19(13)27)32-21(28)24(14,15)18(16)30-12(2)26/h13-18,20-21,28H,6-10H2,1-5H3/t13-,14-,15+,16-,17+,18-,20+,21-,23-,24+/m0/s1 |
| InChI Key | LEPYEAKKNFBXFQ-SQGZCTOSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O8 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3S,4R,9S,10S,13S,16S,18S,19S)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5e1e0340-85cb-11ee-922f-d950e124fe9e.jpg "2D Structure of [(1R,2R,3S,4R,9S,10S,13S,16S,18S,19S)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate")
| 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 | 97.05% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.46% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.13% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.35% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.11% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.20% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.55% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.89% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.58% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.03% | 97.28% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.69% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.50% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.84% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.01% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.89% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.62% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.31% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162948408 |
| LOTUS | LTS0082139 |
| wikiData | Q105150711 |