3-[(1S,4R,5R,6R,8S,9S)-9-hydroxy-9-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[6.2.2.01,6]dodecanyl]propanoic acid
| Internal ID | 118efc7f-5b91-4594-8560-7a8facc49bd7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | 3-[(1S,4R,5R,6R,8S,9S)-9-hydroxy-9-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[6.2.2.01,6]dodecanyl]propanoic acid |
| SMILES (Canonical) | CC(=C)C1CCC23CCC(CC2C1(C)CCC(=O)O)C(C3)(CO)O |
| SMILES (Isomeric) | CC(=C)[C@H]1CC[C@@]23CC[C@@H](C[C@H]2[C@]1(C)CCC(=O)O)[C@@](C3)(CO)O |
| InChI | InChI=1S/C20H32O4/c1-13(2)15-5-9-19-8-4-14(20(24,11-19)12-21)10-16(19)18(15,3)7-6-17(22)23/h14-16,21,24H,1,4-12H2,2-3H3,(H,22,23)/t14-,15+,16-,18+,19+,20+/m0/s1 |
| InChI Key | JGJYHLOAFWCFID-ICHMTLFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,4R,5R,6R,8S,9S)-9-hydroxy-9-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[6.2.2.01,6]dodecanyl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2c0cb740-8487-11ee-bfbe-4578c5663e37.jpg "2D Structure of 3-[(1S,4R,5R,6R,8S,9S)-9-hydroxy-9-(hydroxymethyl)-5-methyl-4-prop-1-en-2-yl-5-tricyclo[6.2.2.01,6]dodecanyl]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 | 98.59% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.76% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.97% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.22% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.55% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.31% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.68% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.62% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.22% | 100.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 82.04% | 98.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.84% | 94.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.29% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.03% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.67% | 95.89% |
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 | 101722984 |
| LOTUS | LTS0124734 |
| wikiData | Q105127466 |