methyl 2-[7-(3,7-dimethylocta-2,6-dienyl)-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate
| Internal ID | ec478175-9343-4768-8678-3e1106e74266 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | methyl 2-[7-(3,7-dimethylocta-2,6-dienyl)-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate |
| SMILES (Canonical) | CC1=CCC2C(=O)C(=CC(=O)C2(C1CC=C(C)C)CC(=O)OC)CC=C(C)CCC=C(C)C |
| SMILES (Isomeric) | CC1=CCC2C(=O)C(=CC(=O)C2(C1CC=C(C)C)CC(=O)OC)CC=C(C)CCC=C(C)C |
| InChI | InChI=1S/C29H40O4/c1-19(2)9-8-10-21(5)12-14-23-17-26(30)29(18-27(31)33-7)24(15-11-20(3)4)22(6)13-16-25(29)28(23)32/h9,11-13,17,24-25H,8,10,14-16,18H2,1-7H3 |
| InChI Key | KQRHISQZMXFNKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O4 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of methyl 2-[7-(3,7-dimethylocta-2,6-dienyl)-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/19c3ce10-85e3-11ee-adac-e7f45e3337d1.jpg "2D Structure of methyl 2-[7-(3,7-dimethylocta-2,6-dienyl)-3-methyl-4-(3-methylbut-2-enyl)-5,8-dioxo-4,8a-dihydro-1H-naphthalen-4a-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 | 98.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.27% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.63% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.59% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.41% | 85.30% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.60% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.90% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.39% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.55% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.94% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.05% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.64% | 97.21% |
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.
| Lettowianthus stellatus |
| PubChem | 162888200 |
| LOTUS | LTS0115129 |
| wikiData | Q105144739 |