[(1S,4S,8R,9R,12S,13S,14S,16S,18R)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate
| Internal ID | c04433fc-5e86-46eb-85bd-1d879d547803 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,4S,8R,9R,12S,13S,14S,16S,18R)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(=C)C2CC(C3C1(C2)C(=O)OC4C35COC(C5C(CC4)(C)C)O)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@@H]([C@@H]3[C@]1(C2)C(=O)O[C@@H]4[C@@]35CO[C@H]([C@@H]5C(CC4)(C)C)O)O |
| InChI | InChI=1S/C22H30O7/c1-10-12-7-13(24)15-21(8-12,17(10)28-11(2)23)19(26)29-14-5-6-20(3,4)16-18(25)27-9-22(14,15)16/h12-18,24-25H,1,5-9H2,2-4H3/t12-,13+,14+,15-,16-,17-,18-,21+,22+/m1/s1 |
| InChI Key | JUJKSMRAYVDOKO-JFRMTHNBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,8R,9R,12S,13S,14S,16S,18R)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ffb24aa0-8597-11ee-b946-c34e68636340.jpg "2D Structure of [(1S,4S,8R,9R,12S,13S,14S,16S,18R)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-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 | 95.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.91% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.81% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.42% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.13% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.31% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.96% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.84% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.55% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.47% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.32% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.13% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.14% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.35% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.10% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.71% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.13% | 96.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.86% | 95.38% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.65% | 98.75% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.28% | 82.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.12% | 95.56% |
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 henryi |
| PubChem | 162955934 |
| LOTUS | LTS0073220 |
| wikiData | Q105135267 |