[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate
| Internal ID | c66ef0c2-3308-48ce-815d-5efc8028f03b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O8/c1-9-12-26(34)38-28-23-16-22(37-27(35)19(5)11-3)17-24-30(8,14-13-18(4)10-2)20(6)15-25(33)31(23,24)29(39-28)36-21(7)32/h10,16,19-20,22,24-25,28-29,33H,2,4,9,11-15,17H2,1,3,5-8H3/t19-,20-,22+,24+,25+,28+,29-,30-,31-/m1/s1 |
| InChI Key | TZJHOPZZDGIPGM-WQXCWEKESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H46O8 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f113e950-8612-11ee-b732-6d3498232c70.jpg "2D Structure of [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.81% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.97% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.18% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.64% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.36% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.30% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.66% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.34% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.88% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.57% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.03% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.88% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.83% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.74% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.79% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.77% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.11% | 89.62% |
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 membranacea |
| Casearia sylvestris |
| Dryopteris dickinsii |
| Dryopteris wallichiana subsp. wallichiana |
| PubChem | 162913409 |
| LOTUS | LTS0200662 |
| wikiData | Q104908688 |