(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-enoic acid
| Internal ID | 6dc3f323-ce5a-4c72-8f90-c850bbc63aae |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (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-enoic acid |
| SMILES (Canonical) | CC1CCC2(C(C1=C)CCC(=C)C2CCC(=CC(=O)O)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@]2([C@H](C1=C)CCC(=C)[C@@H]2CC/C(=C/C(=O)O)/C)C |
| InChI | InChI=1S/C20H30O2/c1-13(12-19(21)22)6-8-17-15(3)7-9-18-16(4)14(2)10-11-20(17,18)5/h12,14,17-18H,3-4,6-11H2,1-2,5H3,(H,21,22)/b13-12+/t14-,17+,18+,20-/m1/s1 |
| InChI Key | AYZMGUHJPVGYEB-WLKFQOHSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (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-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ac311830-85dc-11ee-a827-8794a3ea507f.jpg "2D Structure of (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-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.52% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.49% | 90.17% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 87.48% | 91.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.57% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.58% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.32% | 97.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.29% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.03% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.01% | 91.19% |
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 | 13858197 |
| LOTUS | LTS0180676 |
| wikiData | Q104921537 |