[(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] decanoate
| Internal ID | 380e6425-a9a9-4bde-bfd4-de9c38fd9734 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] decanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H52O8/c1-8-10-11-12-13-14-15-16-30(38)41-29-19-23(4)33(7,18-17-22(3)9-2)28-21-26(37)20-27-31(39-24(5)35)42-32(34(27,28)29)40-25(6)36/h9,20,23,26,28-29,31-32,37H,2-3,8,10-19,21H2,1,4-7H3/t23-,26+,28+,29-,31-,32-,33+,34-/m0/s1 |
| InChI Key | DLGWDWAHHHQPPW-VNBMPBGJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52O8 |
| Molecular Weight | 588.80 g/mol |
| Exact Mass | 588.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] decanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d4d7a2f0-8557-11ee-94da-8d35ad7057f1.jpg "2D Structure of [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] decanoate")
| 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 | 99.27% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.72% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.74% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.00% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.80% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.46% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.32% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.53% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.46% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.76% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.62% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.01% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.77% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.53% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.16% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.32% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.79% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.71% | 92.94% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.62% | 97.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.47% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.69% | 97.09% |
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.
| Casearia corymbulosa |
| PubChem | 162893219 |
| LOTUS | LTS0079923 |
| wikiData | Q104984292 |