[(1S,1'R,3R,4R,5R,5'S,8S,9R,16S)-4-hydroxy-4,5-dimethyl-3',7,13-trioxospiro[14-oxatetracyclo[7.6.1.01,12.05,16]hexadec-11-ene-8,4'-2,6-dioxabicyclo[3.1.0]hexane]-3-yl] acetate
| Internal ID | e7768b8b-0839-4d4a-9eaa-d4104a296e97 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,1'R,3R,4R,5R,5'S,8S,9R,16S)-4-hydroxy-4,5-dimethyl-3',7,13-trioxospiro[14-oxatetracyclo[7.6.1.01,12.05,16]hexadec-11-ene-8,4'-2,6-dioxabicyclo[3.1.0]hexane]-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O9/c1-9(23)29-13-7-21-8-28-16(25)11(21)5-4-10-14(21)19(2,20(13,3)27)6-12(24)22(10)15-17(30-15)31-18(22)26/h5,10,13-15,17,27H,4,6-8H2,1-3H3/t10-,13-,14-,15-,17-,19-,20+,21-,22-/m1/s1 |
| InChI Key | VSPWQYYVQCZYOG-FHUFOXDZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H24O9 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of [(1S,1'R,3R,4R,5R,5'S,8S,9R,16S)-4-hydroxy-4,5-dimethyl-3',7,13-trioxospiro[14-oxatetracyclo[7.6.1.01,12.05,16]hexadec-11-ene-8,4'-2,6-dioxabicyclo[3.1.0]hexane]-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/20a70b90-85a7-11ee-9ee7-9b70d5aef600.jpg "2D Structure of [(1S,1'R,3R,4R,5R,5'S,8S,9R,16S)-4-hydroxy-4,5-dimethyl-3',7,13-trioxospiro[14-oxatetracyclo[7.6.1.01,12.05,16]hexadec-11-ene-8,4'-2,6-dioxabicyclo[3.1.0]hexane]-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.89% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.38% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.48% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.32% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.96% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.38% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.18% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.99% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.90% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.27% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.65% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.89% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.49% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.01% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.60% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.47% | 89.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.43% | 98.95% |
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 languidula |
| PubChem | 162892853 |
| LOTUS | LTS0073128 |
| wikiData | Q105292427 |