(E)-5-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
| Internal ID | b91df5fa-3a2c-493b-b8b4-c3b7179f9759 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (E)-5-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid |
| SMILES (Canonical) | CC(=CC(=O)O)CCC1C(=C)CCC2C1(CCCC2(C)C)C |
| SMILES (Isomeric) | C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@H]2[C@@]1(CCCC2(C)C)C |
| InChI | InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/b14-13+/t16-,17+,20+/m0/s1 |
| InChI Key | JFQBNOIJWROZGE-JGMVEWNTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of (E)-5-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/73f757e0-86d7-11ee-be89-6daaf2f50adf.jpg "2D Structure of (E)-5-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.76% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.59% | 97.25% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.91% | 91.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.45% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.18% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.75% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.64% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.22% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.97% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.94% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.27% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.56% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.53% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.09% | 92.50% |
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 monticola |
| PubChem | 38352641 |
| LOTUS | LTS0068275 |
| wikiData | Q105126827 |