[(1S,1'R,3R,4S,5R,5'S,8S,9R,16R)-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 | fbcba8b7-cf07-4983-a181-f84de598028c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,1'R,3R,4S,5R,5'S,8S,9R,16R)-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) | CC1C(CC23COC(=O)C2=CCC4C3C1(CC(=O)C45C6C(O6)OC5=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C[C@@]23COC(=O)C2=CC[C@@H]4[C@@H]3[C@]1(CC(=O)[C@@]45[C@H]6[C@H](O6)OC5=O)C)OC(=O)C |
| InChI | InChI=1S/C22H24O8/c1-9-13(28-10(2)23)6-21-8-27-17(25)12(21)5-4-11-15(21)20(9,3)7-14(24)22(11)16-18(29-16)30-19(22)26/h5,9,11,13,15-16,18H,4,6-8H2,1-3H3/t9-,11-,13-,15-,16-,18-,20+,21-,22-/m1/s1 |
| InChI Key | ZSFWCNSZTCHDMP-HKCWNBNMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H24O8 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(1S,1'R,3R,4S,5R,5'S,8S,9R,16R)-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/2023/11/205fed70-8723-11ee-ac3f-0bc15c9cde48.jpg "2D Structure of [(1S,1'R,3R,4S,5R,5'S,8S,9R,16R)-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.90% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.83% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.78% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.85% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.26% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.16% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.52% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.47% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.25% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.22% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.94% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.79% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.54% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.53% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.43% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.07% | 91.07% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.52% | 95.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.27% | 94.00% |
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 | 163029757 |
| LOTUS | LTS0136149 |
| wikiData | Q105382492 |