[(1R,2S,4S,5S,6S,9R,10S,13R,14S,16R)-2,6-dihydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate
| Internal ID | 2ff5738b-c829-4a33-9877-885925cfa767 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1R,2S,4S,5S,6S,9R,10S,13R,14S,16R)-2,6-dihydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C(CCC2(C1CC(C34C2CCC(C3)C5(C4O5)C)O)C)O)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1([C@H](CC[C@@]2([C@@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)[C@]5([C@@H]4O5)C)O)C)O)C |
| InChI | InChI=1S/C22H34O5/c1-12(23)26-11-20(3)15-9-17(25)22-10-13(21(4)18(22)27-21)5-6-14(22)19(15,2)8-7-16(20)24/h13-18,24-25H,5-11H2,1-4H3/t13-,14+,15+,16+,17+,18+,19+,20-,21+,22-/m1/s1 |
| InChI Key | GUVFBAWLWKLHCF-OZTKBYJOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4S,5S,6S,9R,10S,13R,14S,16R)-2,6-dihydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9661bf90-8549-11ee-b46f-e7f3157ffd09.jpg "2D Structure of [(1R,2S,4S,5S,6S,9R,10S,13R,14S,16R)-2,6-dihydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.87% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.74% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.20% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.14% | 91.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.80% | 97.28% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.65% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.43% | 95.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.32% | 91.65% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.10% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 82.65% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.53% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.56% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.99% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.25% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.10% | 89.00% |
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.
| Sideritis congesta |
| PubChem | 163047131 |
| LOTUS | LTS0085507 |
| wikiData | Q105020618 |