3-[(2S,3R,7R,8S,13S,14R)-7-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,8.07,12]hexadecan-2-yl]propanoic acid
| Internal ID | 01f4a85f-fb56-4b4e-bac4-8c15351acd29 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[(2S,3R,7R,8S,13S,14R)-7-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,8.07,12]hexadecan-2-yl]propanoic acid |
| SMILES (Canonical) | CC(C)C1CCC2(C3CC4C5C2(C1N(C3)C4(CCC5)O)CCC(=O)O)C |
| SMILES (Isomeric) | CC(C)[C@H]1CCC2(C3C[C@H]4[C@@H]5[C@@]2([C@H]1N(C3)[C@]4(CCC5)O)CCC(=O)O)C |
| InChI | InChI=1S/C22H35NO3/c1-13(2)15-6-9-20(3)14-11-17-16-5-4-8-22(17,26)23(12-14)19(15)21(16,20)10-7-18(24)25/h13-17,19,26H,4-12H2,1-3H3,(H,24,25)/t14?,15-,16-,17+,19+,20?,21-,22-/m1/s1 |
| InChI Key | JTJZQXLCCPOWJJ-KPSZINJXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H35NO3 |
| Molecular Weight | 361.50 g/mol |
| Exact Mass | 361.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of 3-[(2S,3R,7R,8S,13S,14R)-7-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,8.07,12]hexadecan-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e2411970-8624-11ee-8252-3dd748e3bd10.jpg "2D Structure of 3-[(2S,3R,7R,8S,13S,14R)-7-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,8.07,12]hexadecan-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 | 98.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.38% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.57% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.24% | 96.47% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 89.02% | 98.77% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.75% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.29% | 89.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.09% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.56% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.04% | 82.69% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.72% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.69% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.33% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.95% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.19% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 83.31% | 97.64% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 83.24% | 98.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.21% | 98.10% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.96% | 93.03% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.62% | 94.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.86% | 95.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.77% | 90.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.29% | 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 subverticillatum |
| PubChem | 163194098 |
| LOTUS | LTS0088195 |
| wikiData | Q105134818 |