[(1R,3S,5S,8R,9S,12R,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadecan-8-yl] acetate
| Internal ID | 4296fe96-698e-4a4b-af9f-06387b938903 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1R,3S,5S,8R,9S,12R,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadecan-8-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(O2)CC3CCC(C(CCC1(C)O)O)(OC(=O)C3=C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1CC[C@]2([C@@H](O2)C[C@H]3CC[C@]([C@@H](CC[C@]1(C)O)O)(OC(=O)C3=C)C)C |
| InChI | InChI=1S/C22H34O7/c1-13-15-6-10-21(4,29-19(13)25)16(24)7-9-20(3,26)17(27-14(2)23)8-11-22(5)18(12-15)28-22/h15-18,24,26H,1,6-12H2,2-5H3/t15-,16-,17-,18+,20+,21-,22+/m1/s1 |
| InChI Key | ZCKKVJFZQUMWJA-UUCUCYJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O7 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,5S,8R,9S,12R,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadecan-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a7346390-8635-11ee-b22b-9fa4309921e2.jpg "2D Structure of [(1R,3S,5S,8R,9S,12R,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadecan-8-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.33% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.40% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.56% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.21% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.03% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.90% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.77% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.98% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.88% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.65% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.40% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.27% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.10% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.62% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.45% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.25% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.14% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.29% | 97.50% |
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.
| There are no matching plants. |
| PubChem | 44518301 |
| LOTUS | LTS0022549 |
| wikiData | Q105371212 |