[(1S,3R,5S,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] hexanoate
| Internal ID | 26872e0b-ee8b-47cc-b7c1-7b5a4d775c35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3R,5S,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] hexanoate |
| SMILES (Canonical) | CCCCCC(=O)OC1CC2C(C(CCC23C(OC(C3=C1)OC(=O)C)OC(=O)C)C)(C)CCC(=C)C=C |
| SMILES (Isomeric) | CCCCCC(=O)O[C@H]1C[C@H]2[C@]([C@@H](CC[C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)C)(C)CCC(=C)C=C |
| InChI | InChI=1S/C30H44O7/c1-8-10-11-12-26(33)36-23-17-24-27(34-21(5)31)37-28(35-22(6)32)30(24)16-14-20(4)29(7,25(30)18-23)15-13-19(3)9-2/h9,17,20,23,25,27-28H,2-3,8,10-16,18H2,1,4-7H3/t20-,23-,25+,27+,28-,29-,30-/m1/s1 |
| InChI Key | CLKYEEBDHIOOKW-OWMHSCSYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O7 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5S,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/faad7a90-8692-11ee-8f2c-5d72d651800e.jpg "2D Structure of [(1S,3R,5S,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] hexanoate")
| 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 | 98.31% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.05% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.98% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.76% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.60% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.91% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.14% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.01% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.46% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.21% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.33% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.88% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.69% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.15% | 82.69% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.29% | 85.94% |
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 tremula |
| PubChem | 101688267 |
| LOTUS | LTS0208527 |
| wikiData | Q104963575 |