methyl 2-[(1R,5R)-5-hydroxy-2-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl]acetate
| Internal ID | e8db9673-f5a9-4188-9279-79c0f3ab54db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 2-[(1R,5R)-5-hydroxy-2-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl]acetate |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCC1(CC(C=CC1=O)O)CC(=O)OC)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC/C(=C/C[C@@]1(C[C@H](C=CC1=O)O)CC(=O)OC)/C)/C)C |
| InChI | InChI=1S/C24H36O4/c1-18(2)8-6-9-19(3)10-7-11-20(4)14-15-24(17-23(27)28-5)16-21(25)12-13-22(24)26/h8,10,12-14,21,25H,6-7,9,11,15-17H2,1-5H3/b19-10+,20-14+/t21-,24+/m0/s1 |
| InChI Key | VSZJVKPJGPRJFZ-DNXUDWBKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O4 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,5R)-5-hydroxy-2-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0f31c8a0-865a-11ee-a8c6-4b4a70f7ce10.jpg "2D Structure of methyl 2-[(1R,5R)-5-hydroxy-2-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl]acetate")
| 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 | 98.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.50% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.63% | 85.30% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.73% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.37% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.21% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.08% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.06% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.19% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.49% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.83% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.55% | 91.24% |
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.
| Otoba parvifolia |
| PubChem | 101683228 |
| LOTUS | LTS0073129 |
| wikiData | Q105292621 |