(1S,1'S,4'R,5S,6S,7'R,8'R,9R)-4'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,9'-6,10-dioxatricyclo[5.2.1.04,8]decane]-2,11-dione
| Internal ID | dfb73116-5909-4952-9afd-bcd140377ed9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,1'S,4'R,5S,6S,7'R,8'R,9R)-4'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,9'-6,10-dioxatricyclo[5.2.1.04,8]decane]-2,11-dione |
| SMILES (Canonical) | CC12CCC3C4(C1C(O3)OC2)COC(=O)C56C4CCC(C5)C(=C)C6=O |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3[C@@]4([C@@H]1[C@@H](O3)OC2)COC(=O)[C@]56[C@H]4CC[C@H](C5)C(=C)C6=O |
| InChI | InChI=1S/C20H24O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)24-9-20(12)13-5-6-18(2)8-23-16(25-13)14(18)20/h11-14,16H,1,3-9H2,2H3/t11-,12-,13+,14-,16-,18+,19+,20-/m1/s1 |
| InChI Key | VGHUWBCJSRMGIQ-AHIFSQJYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (1S,1'S,4'R,5S,6S,7'R,8'R,9R)-4'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,9'-6,10-dioxatricyclo[5.2.1.04,8]decane]-2,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a7e00e70-8624-11ee-9c46-0f08fc68f78f.jpg "2D Structure of (1S,1'S,4'R,5S,6S,7'R,8'R,9R)-4'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,9'-6,10-dioxatricyclo[5.2.1.04,8]decane]-2,11-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.77% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.32% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.55% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.70% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.92% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.64% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.62% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.75% | 96.38% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.69% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.71% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.29% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.16% | 85.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.73% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.48% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.10% | 96.77% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.52% | 95.53% |
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 rubescens |
| PubChem | 11046182 |
| LOTUS | LTS0114571 |
| wikiData | Q105285813 |