(4R,5S)-4-hydroperoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one
| Internal ID | 5c633abd-e08f-4ae5-9e46-0bb026775cac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (4R,5S)-4-hydroperoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one |
| SMILES (Canonical) | CC1CCCC2=C1C(C3=C(C2=O)OC=C3C)(C)OO |
| SMILES (Isomeric) | C[C@H]1CCCC2=C1[C@@](C3=C(C2=O)OC=C3C)(C)OO |
| InChI | InChI=1S/C15H18O4/c1-8-5-4-6-10-11(8)15(3,19-17)12-9(2)7-18-14(12)13(10)16/h7-8,17H,4-6H2,1-3H3/t8-,15+/m0/s1 |
| InChI Key | NAOKEFZJWMYSRS-VXJOIVPMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (4R,5S)-4-hydroperoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/4r5s-4-hydroperoxy-345-trimethyl-5678-tetrahydrobenzof1benzofuran-9-one.jpg "2D Structure of (4R,5S)-4-hydroperoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-one")
| 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 | 97.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.69% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.84% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.94% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.43% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.40% | 96.38% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.15% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.18% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.94% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.29% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.10% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.63% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.62% | 92.50% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.68% | 90.93% |
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.
| Psacalium decompositum |
| PubChem | 101715635 |
| LOTUS | LTS0220119 |
| wikiData | Q105176444 |