3-[(1R,2R,7S,10R,13R,14S)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadec-3-en-2-yl]propanoic acid
| Internal ID | 1d0dfd94-bd98-459c-8474-619c14938b06 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[(1R,2R,7S,10R,13R,14S)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadec-3-en-2-yl]propanoic acid |
| SMILES (Canonical) | CC(C)C1CCC2(C3CCC4CCC=C4C2(C1NC3)CCC(=O)O)C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4CCC=C4[C@@]2([C@@H]1NC3)CCC(=O)O)C |
| InChI | InChI=1S/C22H35NO2/c1-14(2)17-9-11-21(3)16-8-7-15-5-4-6-18(15)22(21,12-10-19(24)25)20(17)23-13-16/h6,14-17,20,23H,4-5,7-13H2,1-3H3,(H,24,25)/t15-,16-,17-,20+,21+,22+/m0/s1 |
| InChI Key | RVEHXCTUKLDIGQ-IUSKLVQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H35NO2 |
| Molecular Weight | 345.50 g/mol |
| Exact Mass | 345.266779359 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,2R,7S,10R,13R,14S)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadec-3-en-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4cbb8d40-8572-11ee-b5c5-ab077e231288.jpg "2D Structure of 3-[(1R,2R,7S,10R,13R,14S)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadec-3-en-2-yl]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 | 98.82% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.14% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.78% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.20% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.56% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.13% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.09% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.45% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.85% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.16% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.37% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.50% | 97.50% |
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.
| Daphniphyllum paxianum |
| PubChem | 163188345 |
| LOTUS | LTS0230246 |
| wikiData | Q105245980 |