(2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid
| Internal ID | 377af3ac-eef6-4d84-8aa8-ff18a88a8e95 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid |
| SMILES (Canonical) | CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)C(=O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC2=C1O[C@@](CC2)(C)CC/C=C(\C)/CC/C=C(/C)\C(=O)O)O |
| InChI | InChI=1S/C22H30O4/c1-15(7-5-9-16(2)21(24)25)8-6-11-22(4)12-10-18-14-19(23)13-17(3)20(18)26-22/h8-9,13-14,23H,5-7,10-12H2,1-4H3,(H,24,25)/b15-8+,16-9-/t22-/m0/s1 |
| InChI Key | YBTAYKPEYLOHDQ-NHPSIZPGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2z6e-9-2s-6-hydroxy-28-dimethyl-34-dihydrochromen-2-yl-26-dimethylnona-26-dienoic-acid.jpg "2D Structure of (2Z,6E)-9-[(2S)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-2,6-dienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha |
184 nM |
EC50 |
via Super-PRED
|
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma |
84 nM |
EC50 |
via Super-PRED
|
| CHEMBL3401 | O75469 | Pregnane X receptor |
330 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.54% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.15% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.67% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.99% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.84% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.28% | 91.19% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.84% | 85.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.50% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.28% | 96.95% |
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.
| Orophea enneandra |
| PubChem | 163188489 |
| LOTUS | LTS0135285 |
| wikiData | Q105346042 |