[(1R,3S,5S,7R,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate
| Internal ID | a997ef92-7048-4bb7-9cbc-95aacf8a3177 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | [(1R,3S,5S,7R,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC12CC3C4(O3)C(CCC4(CCC(=C)CCC1O2)C)C(C)(C)O |
| SMILES (Isomeric) | CC(=O)OC[C@@]12C[C@H]3[C@@]4(O3)[C@@H](CC[C@]4(CCC(=C)CC[C@H]1O2)C)C(C)(C)O |
| InChI | InChI=1S/C22H34O5/c1-14-6-7-17-21(26-17,13-25-15(2)23)12-18-22(27-18)16(19(3,4)24)9-11-20(22,5)10-8-14/h16-18,24H,1,6-13H2,2-5H3/t16-,17+,18-,20+,21-,22-/m0/s1 |
| InChI Key | WJHBGSKUBYCXPS-ISYHVGNFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,5S,7R,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6fdb5680-8576-11ee-aa8f-05ba0891eb5c.jpg "2D Structure of [(1R,3S,5S,7R,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.53% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.21% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.65% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.42% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.54% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.45% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.27% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.21% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.80% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.27% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.24% | 97.14% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.18% | 91.65% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.14% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.16% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.15% | 94.73% |
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 | 162942778 |
| LOTUS | LTS0127641 |
| wikiData | Q105306773 |