[(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] decanoate
| Internal ID | e02a7017-89cb-43b7-9451-223477bb98d3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] decanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H54O8/c1-8-11-12-13-14-15-16-17-28(37)41-29-23(5)33(7,19-18-22(4)9-2)27-21-25(36)20-26-31(38)42-32(40-24(6)35)34(26,27)30(29)39-10-3/h9,18,20,23,25,27,29-32,36,38H,2,8,10-17,19,21H2,1,3-7H3/b22-18-/t23-,25-,27+,29-,30+,31-,32-,33-,34-/m0/s1 |
| InChI Key | VAQGUYNWROPZAJ-VERGDMGQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H54O8 |
| Molecular Weight | 590.80 g/mol |
| Exact Mass | 590.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] decanoate](https://plantaedb.com/storage/docs/compounds/2023/11/bbb14250-853e-11ee-bb65-63bee6a56ae4.jpg "2D Structure of [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-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 | 98.82% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.27% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.50% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.51% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.20% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.64% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.68% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.17% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.68% | 98.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.31% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.27% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.67% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.53% | 83.82% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.42% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.11% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.79% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.62% | 92.94% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.40% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.62% | 92.86% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.23% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.67% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.50% | 100.00% |
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 |
| Pteronia incana |
| PubChem | 162890288 |
| LOTUS | LTS0202016 |
| wikiData | Q105202555 |