Xylarenal B
| Internal ID | 5b116b6b-cd4e-4c54-af17-f0eae7386a83 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(3R,4aS,5R,8S)-4a,5-dimethyl-2-oxo-3-(3-oxoprop-1-en-2-yl)-3,4,5,6,7,8-hexahydro-1aH-naphtho[8,8a-b]oxiren-8-yl] decanoate |
| SMILES (Canonical) | CCCCCCCCCC(=O)OC1CCC(C2(C13C(O3)C(=O)C(C2)C(=C)C=O)C)C |
| SMILES (Isomeric) | CCCCCCCCCC(=O)O[C@H]1CC[C@H]([C@]2(C13C(O3)C(=O)[C@H](C2)C(=C)C=O)C)C |
| InChI | InChI=1S/C25H38O5/c1-5-6-7-8-9-10-11-12-21(27)29-20-14-13-18(3)24(4)15-19(17(2)16-26)22(28)23-25(20,24)30-23/h16,18-20,23H,2,5-15H2,1,3-4H3/t18-,19-,20+,23?,24+,25?/m1/s1 |
| InChI Key | CAFODEOZJJUIRL-LPQHCYBDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H38O5 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 73.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
| 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 | 98.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.35% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.12% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.53% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.26% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.06% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.46% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.27% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.81% | 96.43% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.31% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.18% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.90% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.87% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.23% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.02% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.73% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.57% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.25% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.92% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.73% | 92.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.64% | 97.05% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.13% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.95% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.50% | 89.63% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.45% | 96.00% |
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.
| Breynia vitis-idaea |
| Phedimus stoloniferus |
| Pyrus calleryana |
| Scolopia chinensis |
| PubChem | 139588412 |
| LOTUS | LTS0093627 |
| wikiData | Q105001033 |