[(1R,2S,3S,4S,7S,8S,10E,12S,13R,14R,17S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-14-yl] acetate
| Internal ID | 2972c422-cc13-4c17-88d4-cefa8008278f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,2S,3S,4S,7S,8S,10E,12S,13R,14R,17S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H35ClO9/c1-12-8-10-18(33-15(4)28)25(7)19(34-16(5)29)11-9-13(2)21(27)23-26(32,14(3)24(31)36-23)22(20(12)25)35-17(6)30/h9,11-12,14,18-23,32H,2,8,10H2,1,3-7H3/b11-9+/t12-,14+,18+,19-,20-,21-,22-,23+,25+,26-/m0/s1 |
| InChI Key | FFSHBZUQILYQTC-YJOPYJLRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H35ClO9 |
| Molecular Weight | 527.00 g/mol |
| Exact Mass | 526.1969604 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,4S,7S,8S,10E,12S,13R,14R,17S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5dc39940-853d-11ee-a1d9-6b3434e85865.jpg "2D Structure of [(1R,2S,3S,4S,7S,8S,10E,12S,13R,14R,17S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-14-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.84% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.35% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.64% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.34% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.28% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.08% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.65% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.83% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.02% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.72% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.74% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.24% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.73% | 94.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.60% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.35% | 97.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.23% | 83.57% |
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 | 162946114 |
| LOTUS | LTS0069251 |
| wikiData | Q104994655 |