[(1S,3R,5R,6aS,7R,8R,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate
| Internal ID | eeadff10-2c3b-474e-8577-fd3fd8472277 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3R,5R,6aS,7R,8R,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H40O10/c1-8-18(2)13-14-32(7)19(3)15-28(42-29(38)23-9-11-24(37)12-10-23)33-26(16-25(17-27(32)33)39-20(4)34)30(40-21(5)35)43-31(33)41-22(6)36/h8-13,16,19,25,27-28,30-31,37H,1,14-15,17H2,2-7H3/b18-13+/t19-,25+,27+,28?,30+,31-,32-,33-/m1/s1 |
| InChI Key | NVVFTAMNEDAOEH-WPLHNBGSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O10 |
| Molecular Weight | 596.70 g/mol |
| Exact Mass | 596.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 5.50 |
| 272771-18-3 |
| NSC703079 |
| DTXSID00417730 |
![2D Structure of [(1S,3R,5R,6aS,7R,8R,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/579e5280-858b-11ee-89f4-db27a6120b1e.jpg "2D Structure of [(1S,3R,5R,6aS,7R,8R,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate")
| 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 | 96.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.54% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.25% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.52% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.75% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.35% | 90.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.08% | 91.19% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.65% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.57% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.94% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.85% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.29% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.55% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.54% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.09% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.59% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.04% | 93.04% |
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 arborea |
| PubChem | 5352096 |
| LOTUS | LTS0073311 |
| wikiData | Q82227864 |