3-[(1R,2R,3S,10S,12S,13R)-1-methyl-13-propan-2-yl-11-azapentacyclo[8.5.0.02,12.03,7.07,11]pentadecan-2-yl]propanoic acid
| Internal ID | 28e74ea4-a8b8-46a9-bc31-8209448cd220 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[(1R,2R,3S,10S,12S,13R)-1-methyl-13-propan-2-yl-11-azapentacyclo[8.5.0.02,12.03,7.07,11]pentadecan-2-yl]propanoic acid |
| SMILES (Canonical) | CC(C)C1CCC2(C3CCC45N3C1C2(C4CCC5)CCC(=O)O)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@]2([C@@H]3CCC45N3[C@@H]1[C@@]2([C@@H]4CCC5)CCC(=O)O)C |
| InChI | InChI=1S/C21H33NO2/c1-13(2)14-6-10-19(3)16-7-11-20-9-4-5-15(20)21(19,12-8-17(23)24)18(14)22(16)20/h13-16,18H,4-12H2,1-3H3,(H,23,24)/t14-,15-,16+,18+,19+,20?,21+/m1/s1 |
| InChI Key | WONKRVWAUGXLFM-UADMGENOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H33NO2 |
| Molecular Weight | 331.50 g/mol |
| Exact Mass | 331.251129295 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,2R,3S,10S,12S,13R)-1-methyl-13-propan-2-yl-11-azapentacyclo[8.5.0.02,12.03,7.07,11]pentadecan-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b1f1d240-864b-11ee-bf5e-49f6d6a03a46.jpg "2D Structure of 3-[(1R,2R,3S,10S,12S,13R)-1-methyl-13-propan-2-yl-11-azapentacyclo[8.5.0.02,12.03,7.07,11]pentadecan-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.04% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.85% | 90.17% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 87.57% | 92.26% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.33% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.03% | 94.45% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.60% | 97.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.01% | 99.35% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.47% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.27% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.19% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.02% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.66% | 89.05% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.38% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.29% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.05% | 91.19% |
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 calycinum |
| PubChem | 102596800 |
| LOTUS | LTS0083737 |
| wikiData | Q105309609 |