methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate
| Internal ID | 3aa2687a-5e51-4dc0-a2c9-3bed776f04a1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(C)CC(=O)OC)CC=CC2=C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@@H](C)CC(=O)OC)CC=CC2=C)C |
| InChI | InChI=1S/C21H34O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h7-8,15,17-18H,2,9-14H2,1,3-6H3/t15-,17-,18-,20+,21+/m1/s1 |
| InChI Key | KWNYELAPSDKCGK-WLJLVMMNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H34O2 |
| Molecular Weight | 318.50 g/mol |
| Exact Mass | 318.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b863e500-853e-11ee-a0d6-0b539b2850c7.jpg "2D Structure of methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate")
| 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 | 96.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.33% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.43% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.52% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.26% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.06% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.85% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.86% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.08% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.84% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.38% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.26% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 94.33% |
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.
| Cistus populifolius |
| PubChem | 163191062 |
| LOTUS | LTS0111847 |
| wikiData | Q105147036 |