[(1S,2R,5S,6S,7S,8S,9S)-1,8-dihydroxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecan-9-yl] acetate
| Internal ID | 3a718557-c6d6-47aa-9dd5-c5ba6ad61edc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,2R,5S,6S,7S,8S,9S)-1,8-dihydroxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecan-9-yl] acetate |
| SMILES (Canonical) | CC(C)C1CCC2(C1C3C(C(CC2(O3)O)OC(=O)C)(C)O)C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@@]2([C@H]1[C@H]3[C@@]([C@H](C[C@@]2(O3)O)OC(=O)C)(C)O)C |
| InChI | InChI=1S/C17H28O5/c1-9(2)11-6-7-15(4)13(11)14-16(5,19)12(21-10(3)18)8-17(15,20)22-14/h9,11-14,19-20H,6-8H2,1-5H3/t11-,12-,13+,14-,15+,16-,17-/m0/s1 |
| InChI Key | HUNKYMIHQFGHOP-ZXPKRNLXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O5 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,5S,6S,7S,8S,9S)-1,8-dihydroxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecan-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b68ee3d0-8620-11ee-8f83-c3a7558e0fa3.jpg "2D Structure of [(1S,2R,5S,6S,7S,8S,9S)-1,8-dihydroxy-2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecan-9-yl] 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.93% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.62% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.52% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.87% | 97.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.74% | 96.38% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.18% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.37% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.37% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.16% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.81% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.55% | 94.75% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.10% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.75% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.56% | 89.05% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.39% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.21% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.22% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.02% | 93.56% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.31% | 99.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.12% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.67% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.26% | 97.09% |
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 | 101937128 |
| LOTUS | LTS0085421 |
| wikiData | Q105033928 |