methyl (2R)-2-[(3S,6R)-6-methyl-6-[(4S)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]dioxan-3-yl]propanoate
| Internal ID | 572f9575-4b88-46d8-a3af-09fae1493393 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (2R)-2-[(3S,6R)-6-methyl-6-[(4S)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]dioxan-3-yl]propanoate |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)CCC(C)CCCC2(CCC(OO2)C(C)C(=O)OC)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)CC[C@@H](C)CCC[C@@]2(CC[C@H](OO2)[C@@H](C)C(=O)OC)C |
| InChI | InChI=1S/C25H44O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h18,20,22H,8-17H2,1-7H3/t18-,20+,22-,25+/m0/s1 |
| InChI Key | GJIDDUBOWGAKMM-UODSWBCTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H44O4 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-2-[(3S,6R)-6-methyl-6-[(4S)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]dioxan-3-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c5707d30-82fb-11ee-8271-3b44b79d1881.jpg "2D Structure of methyl (2R)-2-[(3S,6R)-6-methyl-6-[(4S)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]dioxan-3-yl]propanoate")
| 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 | 97.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.08% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.55% | 89.63% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.53% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.17% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.09% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.93% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.72% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.72% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.80% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.22% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.42% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.95% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.07% | 96.77% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.04% | 95.71% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.82% | 96.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.50% | 93.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.88% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.76% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.56% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.43% | 95.89% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.79% | 95.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.69% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.48% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.02% | 91.19% |
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.
| There are no matching plants. |
| PubChem | 162870375 |
| LOTUS | LTS0105831 |
| wikiData | Q105009413 |