methyl 2-[(1S,3S,5R,7S,8S,9R,12S,13S)-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
| Internal ID | 0b65daaa-3712-4df1-a07a-bb1096e34114 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | methyl 2-[(1S,3S,5R,7S,8S,9R,12S,13S)-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| SMILES (Canonical) | CC1(C(CC2C(C1CC(=O)OC)(C3CCC4(C(OC(=O)CC4(C3=C)O2)C5=COC=C5)C)C)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3C(=C)[C@]1(CC(=O)O[C@H]2C4=COC=C4)O[C@@H]5[C@]3([C@H](C([C@@H](C5)O)(C)C)CC(=O)OC)C |
| InChI | InChI=1S/C27H36O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-20,23,28H,1,7,9,11-13H2,2-6H3/t17-,18-,19+,20-,23-,25-,26+,27-/m0/s1 |
| InChI Key | QFRUZVNPYYYLAN-VRNZNSEPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O7 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 95.20 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,3S,5R,7S,8S,9R,12S,13S)-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/06d99630-8648-11ee-8d22-07907e0ab8d5.jpg "2D Structure of methyl 2-[(1S,3S,5R,7S,8S,9R,12S,13S)-13-(furan-3-yl)-5-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-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 | 98.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.27% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.52% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.84% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.59% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.90% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.61% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.40% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.95% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.90% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.57% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.49% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.69% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.32% | 99.23% |
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.
| Ekebergia capensis |
| PubChem | 51520172 |
| LOTUS | LTS0195484 |
| wikiData | Q105219724 |