Butanoic acid, 3-methyl-, 4-[(acetyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta[c]pyran-1-yl ester, [1S-(1alpha,4aalpha,7alpha,7aalpha)]-
| Internal ID | e1540537-12a4-4dd2-b622-137cbb695c14 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | [(1S,4aS,7S,7aR)-4-(acetyloxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1CCC2C1C(OC=C2COC(=O)C)OC(=O)CC(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C |
| InChI | InChI=1S/C17H26O5/c1-10(2)7-15(19)22-17-16-11(3)5-6-14(16)13(9-21-17)8-20-12(4)18/h9-11,14,16-17H,5-8H2,1-4H3/t11-,14+,16+,17-/m0/s1 |
| InChI Key | XXZPXRQPWFAXCK-WQFMGJDKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O5 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.10 |
| 162232-32-8 |
| Butanoic acid, 3-methyl-, 4-[(acetyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta[c]pyran-1-yl ester, [1S-(1alpha,4aalpha,7alpha,7aalpha)]- |
![2D Structure of Butanoic acid, 3-methyl-, 4-[(acetyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta[c]pyran-1-yl ester, [1S-(1alpha,4aalpha,7alpha,7aalpha)]-](https://plantaedb.com/storage/docs/compounds/2023/11/3d092510-846b-11ee-8d84-e55f47ba6e55.jpg "2D Structure of Butanoic acid, 3-methyl-, 4-[(acetyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-7-methylcyclopenta[c]pyran-1-yl ester, [1S-(1alpha,4aalpha,7alpha,7aalpha)]-")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.37% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.63% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.44% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.96% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.62% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.71% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.64% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.75% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.36% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.02% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.56% | 86.33% |
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.
| Valeriana officinalis |
| PubChem | 101681746 |
| LOTUS | LTS0121765 |
| wikiData | Q105344369 |