Butanedioic acid, mono((2E)-5-((1S,4aR,5S,8aR)-5-carboxydecahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl)-3-methyl-2-pentenyl) ester
| Internal ID | 9e0f6bbc-1ec2-422b-8446-9138e12e3b21 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aR,5S,8aR)-5-[(E)-5-(3-carboxypropanoyloxy)-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC(=CCOC(=O)CCC(=O)O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C |
| SMILES (Isomeric) | C/C(=C\COC(=O)CCC(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C |
| InChI | InChI=1S/C24H36O6/c1-16(12-15-30-21(27)11-10-20(25)26)6-8-18-17(2)7-9-19-23(18,3)13-5-14-24(19,4)22(28)29/h12,18-19H,2,5-11,13-15H2,1,3-4H3,(H,25,26)(H,28,29)/b16-12+/t18-,19+,23+,24-/m0/s1 |
| InChI Key | UNLBVDZKMBYCGV-RQDSQJSGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.60 |
| Butanedioic acid, mono((2E)-5-((1S,4aR,5S,8aR)-5-carboxydecahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl)-3-methyl-2-pentenyl) ester |
| 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 | 98.94% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.08% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.76% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.87% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.92% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.38% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.22% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.37% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.36% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.79% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.06% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.79% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.19% | 82.69% |
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 ponderosa |
| PubChem | 6440366 |
| LOTUS | LTS0054525 |
| wikiData | Q105276030 |