[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-9-butoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
| Internal ID | 0f5391f6-291a-4d3c-9c2f-23570565c3ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-9-butoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O9/c1-9-11-14-35-25-18(4)29(8,13-12-17(3)10-2)24-16-22(36-19(5)31)15-23-27(37-20(6)32)39-28(38-21(7)33)30(23,24)26(25)34/h10,12,15,18,22,24-28,34H,2,9,11,13-14,16H2,1,3-8H3/b17-12+/t18-,22+,24+,25-,26+,27+,28-,29-,30-/m1/s1 |
| InChI Key | IRTUMSBHCFGJCU-LBVJXXHISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H44O9 |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-9-butoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/558ab2c0-8662-11ee-a9e9-a7496d72d71e.jpg "2D Structure of [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1,3-diacetyloxy-9-butoxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.59% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.88% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.18% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.00% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.96% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.04% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.93% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.85% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.83% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.10% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.99% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.68% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.81% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.25% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.19% | 90.00% |
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.
| Casearia sylvestris |
| PubChem | 101602070 |
| LOTUS | LTS0091543 |
| wikiData | Q105119148 |