Methyl 1,4a-dimethyl-6-methylene-5-(3-methyl-5-oxohexyl)decahydro-1-naphthalenecarboxylate
| Internal ID | a737de1e-c0e5-4df0-955c-d2e7c4577eca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxohexyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C)CC(=O)C |
| SMILES (Isomeric) | CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC)C)CC(=O)C |
| InChI | InChI=1S/C22H36O3/c1-15(14-17(3)23)8-10-18-16(2)9-11-19-21(18,4)12-7-13-22(19,5)20(24)25-6/h15,18-19H,2,7-14H2,1,3-6H3 |
| InChI Key | BXFIQIHHUYQVJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.20 |
| 1-Naphthalenecarboxylic acid, decahydro-1,4a-dimethyl-6-methylene-5-(3-methyl-5-oxohexyl)-, methyl ester, [1S-[1.alpha.,4a.alpha.,5.alpha.(R*),8a.alpha.]]- |
| Methyl 1,4a-dimethyl-6-methylene-5-(3-methyl-5-oxohexyl)decahydro-1-naphthalenecarboxylate # |
| 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 | 98.08% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.29% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.80% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.97% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.38% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.28% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.22% | 92.62% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.67% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.51% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.23% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.07% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.36% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.99% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.69% | 98.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.46% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.83% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.54% | 95.56% |
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.
| Cryptomeria japonica |
| Pinus elliottii |
| Pinus sylvestris |
| PubChem | 578296 |
| LOTUS | LTS0264728 |
| wikiData | Q104947917 |