methyl 5-(3,3-dimethyl-5-oxohexyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
| Internal ID | a8701c3c-1b42-4754-8fdb-368104a62ecb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 5-(3,3-dimethyl-5-oxohexyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC(=O)CC(C)(C)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C |
| SMILES (Isomeric) | CC(=O)CC(C)(C)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C |
| InChI | InChI=1S/C23H38O3/c1-16-9-10-19-22(5,12-8-13-23(19,6)20(25)26-7)18(16)11-14-21(3,4)15-17(2)24/h18-19H,1,8-15H2,2-7H3 |
| InChI Key | XMGIBLOLCCXDOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H38O3 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.60 |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.07% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.77% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.70% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.42% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.28% | 97.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.26% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.11% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.65% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.75% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.74% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.60% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.47% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.37% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.62% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.98% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.68% | 92.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.30% | 93.03% |
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.
| Pinus elliottii |
| PubChem | 162949344 |
| LOTUS | LTS0080597 |
| wikiData | Q105330765 |