2-[(1S,4R,8S,9R,10R,12R)-10-acetyloxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetic acid
| Internal ID | 3ceaa42b-a875-496b-baab-e4167bf6b62e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-[(1S,4R,8S,9R,10R,12R)-10-acetyloxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetic acid |
| SMILES (Canonical) | CC(=O)OC1(CC2C3C(C1CC(=O)O)(CCCC3(C(=O)O2)C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@@]1(C[C@H]2[C@@H]3[C@@]([C@H]1CC(=O)O)(CCC[C@]3(C(=O)O2)C)C)C |
| InChI | InChI=1S/C18H26O6/c1-10(19)24-18(4)9-11-14-16(2,12(18)8-13(20)21)6-5-7-17(14,3)15(22)23-11/h11-12,14H,5-9H2,1-4H3,(H,20,21)/t11-,12+,14+,16+,17+,18+/m0/s1 |
| InChI Key | ILOQYDUUSAMWPH-RWGNYEDZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O6 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,4R,8S,9R,10R,12R)-10-acetyloxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/19aa3770-853e-11ee-b729-d311a5d1c361.jpg "2D Structure of 2-[(1S,4R,8S,9R,10R,12R)-10-acetyloxy-4,8,10-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodecan-9-yl]acetic acid")
| 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 | 95.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.63% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.15% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.97% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.40% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.35% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.34% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.16% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.91% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.86% | 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.
| Salvia sahendica |
| PubChem | 46938758 |
| LOTUS | LTS0187372 |
| wikiData | Q105115348 |