4-oxo-4-[[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]butanoic acid
| Internal ID | fe70483d-0e3a-4c30-8f4b-ef0354484db3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4-oxo-4-[[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]butanoic acid |
| SMILES (Canonical) | CC12CCC3C4(CCCC(C4CCC3(C1)C=C2)(C)COC(=O)CCC(=O)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@@]4(CCC[C@]([C@H]4CC[C@@]3(C1)C=C2)(C)COC(=O)CCC(=O)O)C |
| InChI | InChI=1S/C24H36O4/c1-21-11-7-18-23(3)10-4-9-22(2,16-28-20(27)6-5-19(25)26)17(23)8-12-24(18,15-21)14-13-21/h13-14,17-18H,4-12,15-16H2,1-3H3,(H,25,26)/t17-,18+,21-,22-,23-,24+/m1/s1 |
| InChI Key | ARXNJMYASVTMEU-CKDKRRSNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H36O4 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of 4-oxo-4-[[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5f541ef0-8111-11ee-a587-5134d7a5aab3.jpg "2D Structure of 4-oxo-4-[[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methoxy]butanoic 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 | 98.65% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.43% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.48% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.78% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.35% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.20% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.09% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.94% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.70% | 82.69% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.70% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.01% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.70% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.34% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.61% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.56% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.16% | 86.33% |
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.
| Fabiana densa |
| PubChem | 156015840 |
| LOTUS | LTS0233215 |
| wikiData | Q104917635 |