methyl (E)-5-[(1S,4aS,6R,8aR)-6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoate
| Internal ID | e5fb4d04-cdf9-4a80-ae3b-6b2e84819364 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (E)-5-[(1S,4aS,6R,8aR)-6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoate |
| SMILES (Canonical) | CC1CCC2(C(C1=C)CCC(=C)C2CCC(=CC(=O)OC)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@]2([C@H](C1=C)CCC(=C)[C@@H]2CC/C(=C/C(=O)OC)/C)C |
| InChI | InChI=1S/C21H32O2/c1-14(13-20(22)23-6)7-9-18-16(3)8-10-19-17(4)15(2)11-12-21(18,19)5/h13,15,18-19H,3-4,7-12H2,1-2,5-6H3/b14-13+/t15-,18+,19+,21-/m1/s1 |
| InChI Key | PQEUVMQCADMHBA-CCRLMCMRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O2 |
| Molecular Weight | 316.50 g/mol |
| Exact Mass | 316.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of methyl (E)-5-[(1S,4aS,6R,8aR)-6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a36d58f0-84cb-11ee-b4b3-69c0138e9ffa.jpg "2D Structure of methyl (E)-5-[(1S,4aS,6R,8aR)-6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoate")
| 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 | 99.72% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.18% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.83% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.40% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.99% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.77% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.48% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.51% | 97.93% |
| CHEMBL5028 | O14672 | ADAM10 | 81.57% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.86% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.66% | 89.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.42% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.32% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.09% | 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.
| Pinus strobus |
| PubChem | 13858199 |
| LOTUS | LTS0175514 |
| wikiData | Q105213200 |