[(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] hexanoate
| Internal ID | 7cf7ed12-7d74-4a4c-b92e-ce5a570123e9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O8/c1-8-10-11-12-26(34)37-22-16-23-27(35-20(5)31)38-28(36-21(6)32)30(23)24(17-22)29(7,14-13-18(3)9-2)19(4)15-25(30)33/h9,13,16,19,22,24-25,27-28,33H,2,8,10-12,14-15,17H2,1,3-7H3/b18-13-/t19-,22-,24+,25+,27+,28-,29-,30-/m1/s1 |
| InChI Key | OWZBTGIYKSYHIP-HMJXWJLHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O8 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] hexanoate](https://plantaedb.com/storage/docs/compounds/2023/11/433c5700-84ae-11ee-bc6e-6b90a50ed892.jpg "2D Structure of [(1S,3R,5S,6aS,7R,8R,10S,10aS)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.45% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.78% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.86% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.05% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.21% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.18% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.42% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.15% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.51% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.07% | 94.73% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.75% | 98.03% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.51% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.49% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.28% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.25% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.58% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.72% | 95.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.33% | 92.86% |
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 | 15538079 |
| LOTUS | LTS0222889 |
| wikiData | Q105202419 |