(E)-3-[(1R,2R,5R,6S,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid
| Internal ID | d1f9131f-2aca-4a04-9640-6b79f6d70ed2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (E)-3-[(1R,2R,5R,6S,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC12CCC3C(C(CC(=O)C3(C14C(O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)C=CC(=O)O |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@]([C@@H](CC(=O)[C@]3([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)C)C(C)(C)O)(C)/C=C/C(=O)O |
| InChI | InChI=1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/b9-7+/t15-,16+,19+,20-,23+,24+,25+,26-/m1/s1 |
| InChI Key | GUIYORVNNIUEBH-RTKBKNQQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O8 |
| Molecular Weight | 472.50 g/mol |
| Exact Mass | 472.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (E)-3-[(1R,2R,5R,6S,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4ec27c80-8580-11ee-b3ed-8b491235109c.jpg "2D Structure of (E)-3-[(1R,2R,5R,6S,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]prop-2-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.27% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.77% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.27% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.79% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.31% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.59% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.96% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.16% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.64% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.08% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.44% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.54% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.31% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.26% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.13% | 93.04% |
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.
| Citrus medica |
| PubChem | 162953869 |
| LOTUS | LTS0180906 |
| wikiData | Q105107400 |