3-O-[9-(2,2-dimethyl-6-methylidenecyclohexyl)-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate
Internal ID | ed5e87e1-550f-4da6-aac7-2a4a0cc44cf8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Retinoids |
IUPAC Name | 3-O-[9-(2,2-dimethyl-6-methylidenecyclohexyl)-3,7-dimethylnona-2,6-dienyl] 1-O-ethyl propanedioate |
SMILES (Canonical) | CCOC(=O)CC(=O)OCC=C(C)CCC=C(C)CCC1C(=C)CCCC1(C)C |
SMILES (Isomeric) | CCOC(=O)CC(=O)OCC=C(C)CCC=C(C)CCC1C(=C)CCCC1(C)C |
InChI | InChI=1S/C25H40O4/c1-7-28-23(26)18-24(27)29-17-15-20(3)11-8-10-19(2)13-14-22-21(4)12-9-16-25(22,5)6/h10,15,22H,4,7-9,11-14,16-18H2,1-3,5-6H3 |
InChI Key | QJIRXQJYTVVEHK-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H40O4 |
Molecular Weight | 404.60 g/mol |
Exact Mass | 404.29265975 g/mol |
Topological Polar Surface Area (TPSA) | 52.60 Ų |
XlogP | 7.10 |
There are no found synonyms. |
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 | 95.32% | 83.82% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.78% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.90% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.99% | 97.25% |
CHEMBL233 | P35372 | Mu opioid receptor | 90.41% | 97.93% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.11% | 94.33% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.93% | 97.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.93% | 95.50% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.20% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.60% | 97.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.36% | 94.73% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.27% | 95.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.95% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.80% | 91.19% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.57% | 82.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.32% | 99.17% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.85% | 95.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.72% | 91.07% |
CHEMBL5028 | O14672 | ADAM10 | 80.53% | 97.50% |
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.
Bellardia trixago |
PubChem | 162850913 |
LOTUS | LTS0166457 |
wikiData | Q105222696 |