Aplyroseol 1
| Internal ID | 43a10551-b79c-4e40-999a-0ae8ae3f2aec |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | [(1S,2R,4S,9S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate |
| SMILES (Canonical) | CCCC(=O)OC1CC2C(CCCC2(C3C14C5C(CC3)C(=O)OC5OC4O)C)(C)C |
| SMILES (Isomeric) | CCCC(=O)O[C@@H]1C[C@@H]2[C@](CCCC2(C)C)(C3[C@]14[C@H]5[C@@H](CC3)C(=O)O[C@H]5O[C@H]4O)C |
| InChI | InChI=1S/C24H36O6/c1-5-7-17(25)28-16-12-15-22(2,3)10-6-11-23(15,4)14-9-8-13-18-20(29-19(13)26)30-21(27)24(14,16)18/h13-16,18,20-21,27H,5-12H2,1-4H3/t13-,14?,15+,16-,18+,20+,21-,23-,24-/m1/s1 |
| InChI Key | VDGDSNQYFYXHGB-UMHJJXCQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.80 |
| CHEMBL517823 |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.25% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.29% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.75% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.58% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.22% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.00% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.17% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.52% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.15% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.08% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.81% | 92.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.69% | 83.82% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.91% | 82.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.81% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.98% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.67% | 90.08% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.46% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.39% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.36% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.30% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.19% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.18% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.97% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.57% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.03% | 86.33% |
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 | 44584708 |
| LOTUS | LTS0121389 |
| wikiData | Q104393663 |