[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(3R)-3-hydroxy-4-methylpent-4-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate
| Internal ID | a797c03e-0d58-47fd-9c92-6542b413cc38 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(3R)-3-hydroxy-4-methylpent-4-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC1C=CC(CC=C(C(=O)C=CC1(C)O)CO)(C)CCC(C(=C)C)O)C |
| SMILES (Isomeric) | CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\C(=O)/C=C/[C@@]1(C)O)/CO)(C)CC[C@H](C(=C)C)O)C |
| InChI | InChI=1S/C25H36O6/c1-17(2)15-23(29)31-22-10-13-24(5,12-8-20(27)18(3)4)11-7-19(16-26)21(28)9-14-25(22,6)30/h7,9-10,13-15,20,22,26-27,30H,3,8,11-12,16H2,1-2,4-6H3/b13-10+,14-9+,19-7-/t20-,22-,24-,25-/m1/s1 |
| InChI Key | NROSZFYAWYCTMA-LOBFBTOSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(3R)-3-hydroxy-4-methylpent-4-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1537d900-85d8-11ee-a203-5b47486d8ea1.jpg "2D Structure of [(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4-[(3R)-3-hydroxy-4-methylpent-4-enyl]-4,11-dimethyl-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate")
| 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 | 97.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.39% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.35% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.14% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.16% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.41% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.11% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.52% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.19% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.18% | 83.82% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.11% | 94.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.92% | 96.77% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.84% | 90.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.78% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.39% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.27% | 100.00% |
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.
| Bonannia graeca |
| Macaranga alnifolia |
| Schizolaena hystrix |
| Viburnum odoratissimum |
| PubChem | 163032735 |
| LOTUS | LTS0188776 |
| wikiData | Q105302142 |