[2-Hydroxy-4,4-dimethyl-14-oxo-12-(3-oxoprop-1-en-2-yl)-15-oxatetracyclo[6.5.3.01,9.03,8]hexadecan-10-yl] acetate
| Internal ID | 8ee6f6ca-fa66-455a-89a5-d5d875f8e29d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [2-hydroxy-4,4-dimethyl-14-oxo-12-(3-oxoprop-1-en-2-yl)-15-oxatetracyclo[6.5.3.01,9.03,8]hexadecan-10-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(CC23C1C4(CCCC(C4C2O)(C)C)COC3=O)C(=C)C=O |
| SMILES (Isomeric) | CC(=O)OC1CC(CC23C1C4(CCCC(C4C2O)(C)C)COC3=O)C(=C)C=O |
| InChI | InChI=1S/C22H30O6/c1-12(10-23)14-8-15(28-13(2)24)16-21-7-5-6-20(3,4)17(21)18(25)22(16,9-14)19(26)27-11-21/h10,14-18,25H,1,5-9,11H2,2-4H3 |
| InChI Key | WAOUILKFOLDIAX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [2-Hydroxy-4,4-dimethyl-14-oxo-12-(3-oxoprop-1-en-2-yl)-15-oxatetracyclo[6.5.3.01,9.03,8]hexadecan-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9fd67e50-8457-11ee-9592-6fcae63e0a42.jpg "2D Structure of [2-Hydroxy-4,4-dimethyl-14-oxo-12-(3-oxoprop-1-en-2-yl)-15-oxatetracyclo[6.5.3.01,9.03,8]hexadecan-10-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.02% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.33% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.19% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.15% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.91% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.27% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.78% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.42% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.84% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.69% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.56% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.48% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.36% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.51% | 95.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.79% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.37% | 89.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.14% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.83% | 97.28% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.38% | 83.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.33% | 89.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.32% | 90.17% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.31% | 80.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.16% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.14% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.22% | 95.71% |
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 eriocalyx |
| PubChem | 73240968 |
| LOTUS | LTS0175425 |
| wikiData | Q105300374 |