[(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
| Internal ID | a16c9dd8-164f-4257-9c35-c17dc1d92fb6 |
| 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-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate |
| SMILES (Canonical) | CCCC(=O)OC1C(C(C2CC(C=C3C2(C1O)C(OC3OC(=O)CCC)OC(=O)C)OC)(C)CC=C(C)C=C)C |
| SMILES (Isomeric) | CCCC(=O)O[C@@H]1[C@H]([C@@]([C@@H]2C[C@H](C=C3[C@@]2([C@H]1O)[C@@H](O[C@@H]3OC(=O)CCC)OC(=O)C)OC)(C)C/C=C(/C)\C=C)C |
| InChI | InChI=1S/C31H46O9/c1-9-12-24(33)38-26-19(5)30(7,15-14-18(4)11-3)23-17-21(36-8)16-22-28(39-25(34)13-10-2)40-29(37-20(6)32)31(22,23)27(26)35/h11,14,16,19,21,23,26-29,35H,3,9-10,12-13,15,17H2,1-2,4-8H3/b18-14-/t19-,21+,23+,26-,27+,28+,29-,30-,31-/m1/s1 |
| InChI Key | SBQNYWSGQZHIRT-OKFYIUJRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H46O9 |
| Molecular Weight | 562.70 g/mol |
| Exact Mass | 562.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-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/cc47d5a0-869c-11ee-b72b-4594e58ff7c8.jpg "2D Structure of [(1S,3R,5R,6aS,7S,8S,9R,10R,10aS)-1-acetyloxy-3-butanoyloxy-10-hydroxy-5-methoxy-7,8-dimethyl-7-[(2Z)-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 | 97.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.93% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.67% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.44% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.30% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.99% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.88% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.21% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.16% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.08% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.91% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.14% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.88% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.15% | 94.73% |
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 | 162934684 |
| LOTUS | LTS0168410 |
| wikiData | Q105249612 |