[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (2R)-2-methylbutanoate
| Internal ID | c44559ff-6266-455c-b103-0310000e433e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C2C(C2(C)C)C(C(C(=O)C34CC(C(C3(O4)C=C1C)OC(=O)C)C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]\1[C@H]([C@H]2[C@H](C2(C)C)[C@H]([C@H](C(=O)[C@@]34C[C@@H]([C@@H]([C@@]3(O4)/C=C1\C)OC(=O)C)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C31H44O10/c1-11-14(2)28(36)40-23-15(3)12-31-27(39-20(8)34)16(4)13-30(31,41-31)26(35)17(5)24(37-18(6)32)21-22(29(21,9)10)25(23)38-19(7)33/h12,14,16-17,21-25,27H,11,13H2,1-10H3/b15-12+/t14-,16+,17-,21+,22-,23-,24+,25+,27+,30+,31+/m1/s1 |
| InChI Key | PMOFWOVEFNZKBE-XKHTXDPWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H44O10 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/049f3f50-85f8-11ee-9117-336febba1ec6.jpg "2D Structure of [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (2R)-2-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.25% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.21% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.96% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.04% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.95% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.34% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.99% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.01% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.90% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.35% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.66% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.44% | 89.00% |
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.
| Euphorbia cornigera |
| PubChem | 163021098 |
| LOTUS | LTS0100053 |
| wikiData | Q105211623 |