3-[(1R,4R,5R,6S,8S)-9-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[6.2.2.01,6]dodec-9-enyl]propanoic acid
| Internal ID | e3f6b625-d6a3-467a-a535-b42dbab781d5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | 3-[(1R,4R,5R,6S,8S)-9-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[6.2.2.01,6]dodec-9-enyl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-13(2)16-5-9-20-8-4-14(15(11-20)12-21)10-17(20)19(16,3)7-6-18(22)23/h11,14,16-17,21H,1,4-10,12H2,2-3H3,(H,22,23)/t14-,16+,17-,19+,20+/m0/s1 |
| InChI Key | NCWHRVFLXKWJCW-DCFGKBGTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,4R,5R,6S,8S)-9-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[6.2.2.01,6]dodec-9-enyl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/819244a0-8651-11ee-a971-6b073b5ca39b.jpg "2D Structure of 3-[(1R,4R,5R,6S,8S)-9-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[6.2.2.01,6]dodec-9-enyl]propanoic 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 | 98.67% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.07% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.90% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.52% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.75% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.18% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.68% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.35% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.35% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.67% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.02% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.31% | 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.
| Excoecaria agallocha |
| PubChem | 16080329 |
| LOTUS | LTS0156592 |
| wikiData | Q105177407 |