[(1S,1'R,2'S,5R,6S,7R,9S)-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl] acetate
| Internal ID | 896f9fe2-2042-43df-8777-8a0ea94698a9 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [(1S,1'R,2'S,5R,6S,7R,9S)-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1(CCCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C |
| SMILES (Isomeric) | CC(=O)O[C@@]1(CCC[C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)C |
| InChI | InChI=1S/C21H26O7/c1-11-13-7-14(24)16-20(10-27-18(26)21(16,8-13)17(11)25)6-4-5-19(3,15(20)9-22)28-12(2)23/h9,13-16,24H,1,4-8,10H2,2-3H3/t13-,14-,15-,16+,19-,20+,21+/m1/s1 |
| InChI Key | CZRGCVUVWGOVKU-HQKZSKEQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(1S,1'R,2'S,5R,6S,7R,9S)-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c9e722f0-8538-11ee-a3a7-7502e199bfd7.jpg "2D Structure of [(1S,1'R,2'S,5R,6S,7R,9S)-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-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 | 98.82% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.52% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.15% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.26% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.51% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.70% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.26% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.09% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.86% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.65% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.20% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.12% | 95.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.88% | 95.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.92% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.71% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.21% | 89.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.19% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.07% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.03% | 89.34% |
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.
| Isodon trichocarpus |
| PubChem | 163185145 |
| LOTUS | LTS0085453 |
| wikiData | Q104973067 |