[(1S,2R,3S,5S,6S)-2-hydroxy-2-methyl-6-[(3S)-2-methyl-6-oxoheptan-3-yl]-3-bicyclo[3.1.0]hexanyl] acetate
| Internal ID | 283990aa-4216-4314-aa6c-310cfc01033d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | [(1S,2R,3S,5S,6S)-2-hydroxy-2-methyl-6-[(3S)-2-methyl-6-oxoheptan-3-yl]-3-bicyclo[3.1.0]hexanyl] acetate |
| SMILES (Canonical) | CC(C)C(CCC(=O)C)C1C2C1C(C(C2)OC(=O)C)(C)O |
| SMILES (Isomeric) | CC(C)[C@H](CCC(=O)C)[C@H]1[C@H]2[C@@H]1[C@@]([C@H](C2)OC(=O)C)(C)O |
| InChI | InChI=1S/C17H28O4/c1-9(2)12(7-6-10(3)18)15-13-8-14(21-11(4)19)17(5,20)16(13)15/h9,12-16,20H,6-8H2,1-5H3/t12-,13-,14-,15-,16-,17-/m0/s1 |
| InChI Key | JXZSGIRGRXOPRC-UYLCUJDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O4 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,5S,6S)-2-hydroxy-2-methyl-6-[(3S)-2-methyl-6-oxoheptan-3-yl]-3-bicyclo[3.1.0]hexanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/62d24c60-8666-11ee-831e-69b2d0157e83.jpg "2D Structure of [(1S,2R,3S,5S,6S)-2-hydroxy-2-methyl-6-[(3S)-2-methyl-6-oxoheptan-3-yl]-3-bicyclo[3.1.0]hexanyl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.88% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.46% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.56% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.99% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.33% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.08% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.83% | 97.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.18% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.70% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.56% | 89.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.92% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.89% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.59% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.49% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.56% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.13% | 96.77% |
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.
| Pallenis spinosa |
| PubChem | 101936579 |
| LOTUS | LTS0021204 |
| wikiData | Q105136877 |