[(1S,1'S,3'R,4'S,5S,6S,7R,9S)-3'-formyl-7-hydroxy-4'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
| Internal ID | b235aaf2-e762-4d63-b234-5e62932b7aa8 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [(1S,1'S,3'R,4'S,5S,6S,7R,9S)-3'-formyl-7-hydroxy-4'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate |
| SMILES (Canonical) | CC1CCC(C2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]([C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)OC(=O)C |
| InChI | InChI=1S/C21H26O7/c1-10-4-5-16(28-12(3)23)21(14(10)8-22)9-27-19(26)20-7-13(11(2)18(20)25)6-15(24)17(20)21/h8,10,13-17,24H,2,4-7,9H2,1,3H3/t10-,13+,14+,15+,16-,17+,20-,21-/m0/s1 |
| InChI Key | YTQQITCFQLURQS-YCXJAKHGSA-N |
| Popularity | 1 reference 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 | 1.10 |
| There are no found synonyms. |
![2D Structure of [(1S,1'S,3'R,4'S,5S,6S,7R,9S)-3'-formyl-7-hydroxy-4'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/91cc2a00-8565-11ee-a804-0deb6d10600c.jpg "2D Structure of [(1S,1'S,3'R,4'S,5S,6S,7R,9S)-3'-formyl-7-hydroxy-4'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.26% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.56% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.60% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.31% | 97.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.28% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.43% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.75% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.09% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.89% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.19% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.01% | 93.04% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.92% | 89.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.13% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.01% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.20% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.91% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.62% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.91% | 91.07% |
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 | 162850965 |
| LOTUS | LTS0222750 |
| wikiData | Q105361869 |