[(1S,4S,8R,9R,12S,13S,14S,16S)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-14-yl] acetate
| Internal ID | 2337b18b-926b-4b0d-a206-638116bed081 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,4S,8R,9R,12S,13S,14S,16S)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O7/c1-10-12-7-13(28-11(2)23)15-21(8-12,17(10)24)19(26)29-14-5-6-20(3,4)16-18(25)27-9-22(14,15)16/h12-16,18,25H,1,5-9H2,2-4H3/t12-,13+,14+,15-,16-,18-,21+,22+/m1/s1 |
| InChI Key | AFHCYPUZVBANMB-OKMZJMROSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,8R,9R,12S,13S,14S,16S)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7f10c200-841b-11ee-a2e8-8b681097ff49.jpg "2D Structure of [(1S,4S,8R,9R,12S,13S,14S,16S)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-14-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 | 97.04% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.85% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.93% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.91% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.85% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.78% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.54% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.28% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.93% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.84% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.76% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.10% | 82.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.85% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.75% | 90.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.55% | 95.71% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.13% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.00% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.76% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.59% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.30% | 92.94% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.08% | 94.23% |
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.
| There are no matching plants. |
| PubChem | 102420178 |
| LOTUS | LTS0070583 |
| wikiData | Q104911198 |