[1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate
| Internal ID | e6abb3cd-8cbd-4ffc-9ac1-e88c2311afee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1CC(C23C(C1(C)CCC(=C)C=C)CC(C=C2C(OC3OC(=O)C)OC(=O)C)OC(=O)C(C)C)O |
| SMILES (Isomeric) | CC1CC(C23C(C1(C)CCC(=C)C=C)CC(C=C2C(OC3OC(=O)C)OC(=O)C)OC(=O)C(C)C)O |
| InChI | InChI=1S/C28H40O8/c1-9-16(4)10-11-27(8)17(5)12-23(31)28-21(13-20(14-22(27)28)35-24(32)15(2)3)25(33-18(6)29)36-26(28)34-19(7)30/h9,13,15,17,20,22-23,25-26,31H,1,4,10-12,14H2,2-3,5-8H3 |
| InChI Key | RMBJIVCZMVQHOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O8 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a933df20-8588-11ee-bd38-c50f90cf4bb0.jpg "2D Structure of [1,3-Diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate")
| 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 | 97.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.71% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.80% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.20% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.89% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.78% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.52% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.51% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.26% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.12% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.90% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.11% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.93% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.55% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.41% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.86% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.83% | 95.50% |
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 corymbosa |
| PubChem | 14705624 |
| LOTUS | LTS0136559 |
| wikiData | Q105240685 |