methyl (E)-7-[(1R,2S,3aR,7aR)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl]hept-5-enoate
| Internal ID | a42643e7-fee1-432f-bebc-809483bb1d21 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | methyl (E)-7-[(1R,2S,3aR,7aR)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl]hept-5-enoate |
| SMILES (Canonical) | CCCCC1CC2CC=CCC2C1CC=CCCCC(=O)OC |
| SMILES (Isomeric) | CCCC[C@H]1C[C@H]2CC=CC[C@H]2[C@@H]1C/C=C/CCCC(=O)OC |
| InChI | InChI=1S/C21H34O2/c1-3-4-11-17-16-18-12-9-10-14-20(18)19(17)13-7-5-6-8-15-21(22)23-2/h5,7,9-10,17-20H,3-4,6,8,11-16H2,1-2H3/b7-5+/t17-,18+,19+,20+/m0/s1 |
| InChI Key | OULWXITTYDLDJO-TWKOICOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O2 |
| Molecular Weight | 318.50 g/mol |
| Exact Mass | 318.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of methyl (E)-7-[(1R,2S,3aR,7aR)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl]hept-5-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-e-7-1r2s3ar7ar-2-butyl-233a477a-hexahydro-1h-inden-1-ylhept-5-enoate.jpg "2D Structure of methyl (E)-7-[(1R,2S,3aR,7aR)-2-butyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-yl]hept-5-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 | 97.07% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.28% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.47% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.88% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.78% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.47% | 92.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.27% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.04% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.74% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.29% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.15% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.93% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.10% | 98.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.99% | 94.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.98% | 98.59% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.45% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.46% | 96.00% |
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.
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| There are no matching plants. |
| PubChem | 162891114 |
| LOTUS | LTS0082321 |
| wikiData | Q105200242 |