[(8R,12R,13R)-13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosan-13-yl]methyl acetate
| Internal ID | b1f43ea2-8a73-47cd-b26b-4f46cd4a2876 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(8R,12R,13R)-13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosan-13-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC2C34C1C(OC3)OC5C4C6(CC(C5)C(=C)C6=O)C(=O)O2)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CCC2C34[C@@H]1[C@H](OC3)OC5C4C6(CC(C5)C(=C)C6=O)C(=O)O2)C |
| InChI | InChI=1S/C22H26O7/c1-10-12-6-13-15-21(7-12,17(10)24)19(25)29-14-4-5-20(3,8-26-11(2)23)16-18(28-13)27-9-22(14,15)16/h12-16,18H,1,4-9H2,2-3H3/t12?,13?,14?,15?,16-,18-,20+,21?,22?/m1/s1 |
| InChI Key | CYAORDQHZAHYIE-GYFDOTQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [(8R,12R,13R)-13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosan-13-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0771d5b0-820a-11ee-a865-d7aef4984a41.jpg "2D Structure of [(8R,12R,13R)-13-methyl-3-methylidene-2,18-dioxo-7,9,17-trioxahexacyclo[9.7.1.11,4.06,19.08,12.011,16]icosan-13-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.52% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.42% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.48% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.79% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.32% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.77% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.72% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.71% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.44% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.99% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.14% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.33% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.57% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.50% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.05% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.03% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.41% | 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 enanderianus |
| PubChem | 5317039 |
| LOTUS | LTS0173649 |
| wikiData | Q105103407 |