Methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate
| Internal ID | 28700b57-70c9-4592-be5c-e362def30cb6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate |
| SMILES (Canonical) | CCCCCCC(C)C(=O)C=C1C(=C2C=C(OCC2C1(C)O)C)C(=O)OC |
| SMILES (Isomeric) | CCCCCCC(C)C(=O)C=C1C(=C2C=C(OCC2C1(C)O)C)C(=O)OC |
| InChI | InChI=1S/C22H32O5/c1-6-7-8-9-10-14(2)19(23)12-17-20(21(24)26-5)16-11-15(3)27-13-18(16)22(17,4)25/h11-12,14,18,25H,6-10,13H2,1-5H3 |
| InChI Key | ZSIVCMRKIFUXRS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of Methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d41ac7e0-85fd-11ee-bcff-0fc824cd8b34.jpg "2D Structure of Methyl 7-hydroxy-3,7-dimethyl-6-(3-methyl-2-oxononylidene)-1,7a-dihydrocyclopenta[c]pyran-5-carboxylate")
| 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 | 97.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.57% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.50% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.72% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.47% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.72% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.02% | 95.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.88% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.43% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.27% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.41% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.97% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.82% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.95% | 96.90% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.88% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.03% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.49% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.69% | 91.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.97% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.84% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.51% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.36% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
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.
| Sequoia sempervirens |
| PubChem | 73075904 |
| LOTUS | LTS0253923 |
| wikiData | Q104202747 |