(1S,1'R,3'S,5S,6S,7S,9S,11R)-3',11-diacetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carboxylic acid
| Internal ID | 708a76d0-1d02-421c-83fd-7527596f718b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,1'R,3'S,5S,6S,7S,9S,11R)-3',11-diacetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O9/c1-11-14-8-15(27)17-23(9-14,19(11)33-13(3)26)21(30)31-10-24(17)16(32-12(2)25)6-7-22(4,5)18(24)20(28)29/h14-19,27H,1,6-10H2,2-5H3,(H,28,29)/t14-,15+,16+,17-,18-,19-,23+,24+/m1/s1 |
| InChI Key | HWECIBWYUKPCRM-NGJZZLBISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O9 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (1S,1'R,3'S,5S,6S,7S,9S,11R)-3',11-diacetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b3806ac0-855f-11ee-8b3c-f15ab26fb233.jpg "2D Structure of (1S,1'R,3'S,5S,6S,7S,9S,11R)-3',11-diacetyloxy-7-hydroxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.94% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.98% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.83% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.50% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.17% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.88% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.69% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.00% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.70% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.43% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.51% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.42% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.88% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.46% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.05% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.54% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.27% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.82% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.18% | 97.05% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.72% | 97.28% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.28% | 92.50% |
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 shikokianus |
| PubChem | 163015298 |
| LOTUS | LTS0075796 |
| wikiData | Q105034615 |