[(1S,3S,5R,8S,9S,10S,11S,12S)-8,9,12-trimethyl-13-oxo-4,14,15-trioxapentacyclo[9.3.1.01,11.03,5.03,9]pentadecan-10-yl] 2-methylpropanoate
| Internal ID | a102a362-9432-42f1-aef0-c8f34c521a5a |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1S,3S,5R,8S,9S,10S,11S,12S)-8,9,12-trimethyl-13-oxo-4,14,15-trioxapentacyclo[9.3.1.01,11.03,5.03,9]pentadecan-10-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1CCC2C3(C1(C(C45C(C(=O)OC4(C3)O5)C)OC(=O)C(C)C)C)O2 |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@]3([C@@]1([C@@H]([C@@]45[C@@H](C(=O)O[C@]4(C3)O5)C)OC(=O)C(C)C)C)O2 |
| InChI | InChI=1S/C19H26O6/c1-9(2)13(20)22-15-16(5)10(3)6-7-12-17(16,23-12)8-18-19(15,25-18)11(4)14(21)24-18/h9-12,15H,6-8H2,1-5H3/t10-,11+,12+,15-,16-,17+,18+,19-/m0/s1 |
| InChI Key | BTKGXQJTMYPRGZ-QEYNUVOKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H26O6 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 77.70 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5R,8S,9S,10S,11S,12S)-8,9,12-trimethyl-13-oxo-4,14,15-trioxapentacyclo[9.3.1.01,11.03,5.03,9]pentadecan-10-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e7371260-8733-11ee-8724-d7b22fbcf096.jpg "2D Structure of [(1S,3S,5R,8S,9S,10S,11S,12S)-8,9,12-trimethyl-13-oxo-4,14,15-trioxapentacyclo[9.3.1.01,11.03,5.03,9]pentadecan-10-yl] 2-methylpropanoate")
| 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 | 96.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.41% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.23% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.04% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.65% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.92% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.01% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.98% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.07% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.01% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.87% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.67% | 96.47% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.35% | 95.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.87% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.62% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.55% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.73% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.25% | 92.62% |
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.
| Ligularia cyathiceps |
| PubChem | 102421930 |
| LOTUS | LTS0093118 |
| wikiData | Q104945676 |