3-[(1S,3R,4R,5S,6S,9R)-3-hydroxy-9-(hydroxymethyl)-5-methyl-4-propan-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoic acid
| Internal ID | 7bba16ad-e021-4fcb-a322-1aeaa4bbee3f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | 3-[(1S,3R,4R,5S,6S,9R)-3-hydroxy-9-(hydroxymethyl)-5-methyl-4-propan-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-13(2)17-14(22)10-20-9-8-19(11-20,12-21)7-4-15(20)18(17,3)6-5-16(23)24/h8-9,13-15,17,21-22H,4-7,10-12H2,1-3H3,(H,23,24)/t14-,15+,17+,18+,19+,20-/m1/s1 |
| InChI Key | KRTGLROXHPYEEJ-PTADQYPYSA-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 | 3.20 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,3R,4R,5S,6S,9R)-3-hydroxy-9-(hydroxymethyl)-5-methyl-4-propan-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ad9d1210-8764-11ee-9d21-3b1d41389cb9.jpg "2D Structure of 3-[(1S,3R,4R,5S,6S,9R)-3-hydroxy-9-(hydroxymethyl)-5-methyl-4-propan-2-yl-5-tricyclo[7.2.1.01,6]dodec-10-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.70% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.37% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.65% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.24% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.66% | 94.45% |
| CHEMBL268 | P43235 | Cathepsin K | 87.29% | 96.85% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.10% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.79% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.07% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.59% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.66% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.56% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.66% | 89.00% |
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.
| Beyeria calycina |
| PubChem | 163194099 |
| LOTUS | LTS0059544 |
| wikiData | Q105145218 |