2-[(1R,4S,5S,6S,9S)-5-(carboxymethyl)-5,9-dimethyl-8-oxo-4-tricyclo[7.2.1.01,6]dodec-10-enyl]-2-methylpropanoic acid
| Internal ID | 2c58cb54-2082-4e37-b074-b30d581d43fb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | 2-[(1R,4S,5S,6S,9S)-5-(carboxymethyl)-5,9-dimethyl-8-oxo-4-tricyclo[7.2.1.01,6]dodec-10-enyl]-2-methylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O5/c1-17(2,16(24)25)12-5-6-20-8-7-18(3,11-20)14(21)9-13(20)19(12,4)10-15(22)23/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,22,23)(H,24,25)/t12-,13+,18-,19-,20+/m1/s1 |
| InChI Key | NTNYEJFDYFYWKG-LOAVNOHISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,4S,5S,6S,9S)-5-(carboxymethyl)-5,9-dimethyl-8-oxo-4-tricyclo[7.2.1.01,6]dodec-10-enyl]-2-methylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f7c32970-8539-11ee-a254-c909e2e21a56.jpg "2D Structure of 2-[(1R,4S,5S,6S,9S)-5-(carboxymethyl)-5,9-dimethyl-8-oxo-4-tricyclo[7.2.1.01,6]dodec-10-enyl]-2-methylpropanoic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.63% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.73% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.95% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.81% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.79% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.74% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.94% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.55% | 95.56% |
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 | 162909971 |
| LOTUS | LTS0076518 |
| wikiData | Q105185553 |