[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-ethoxy-5,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
| Internal ID | f1b59f60-2476-45fc-86ed-3182c2a50804 |
| 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-acetyloxy-3-ethoxy-5,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O8/c1-8-11-22(31)35-23-17(5)27(7,13-12-16(4)9-2)21-15-19(30)14-20-25(33-10-3)36-26(34-18(6)29)28(20,21)24(23)32/h9,12,14,17,19,21,23-26,30,32H,2,8,10-11,13,15H2,1,3-7H3/b16-12+/t17-,19+,21+,23-,24+,25-,26-,27-,28-/m1/s1 |
| InChI Key | CCCYGLFSKFPJID-CKFDGYMMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O8 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-ethoxy-5,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/439a9420-8545-11ee-a5f5-7fcf2613a755.jpg "2D Structure of [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-ethoxy-5,10-dihydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate")
| 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 | 98.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.86% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.53% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.35% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.68% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.66% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.08% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.15% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.16% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.63% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.79% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.35% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.73% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.39% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.00% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.21% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.72% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.45% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.90% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.54% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.54% | 92.50% |
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 | 101591996 |
| LOTUS | LTS0080360 |
| wikiData | Q104953128 |