3-[(1S,2R,7R,10S,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadecan-2-yl]propanoic acid
| Internal ID | b3fd1660-a36f-46e8-ad03-8150d3a82aa2 |
| Taxonomy | Alkaloids and derivatives > Daphniphylline-type alkaloids |
| IUPAC Name | 3-[(1S,2R,7R,10S,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadecan-2-yl]propanoic acid |
| SMILES (Canonical) | CC(C)C1CCC2(C3CCC45C3NC1C2(C4CCC5)CCC(=O)O)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@]2([C@@H]3CC[C@@]45C3NC1[C@@]2(C4CCC5)CCC(=O)O)C |
| InChI | InChI=1S/C22H35NO2/c1-13(2)14-6-10-20(3)15-7-11-21-9-4-5-16(21)22(20,12-8-17(24)25)18(14)23-19(15)21/h13-16,18-19,23H,4-12H2,1-3H3,(H,24,25)/t14-,15-,16?,18?,19?,20+,21-,22+/m1/s1 |
| InChI Key | VWORJFAFBYIQNV-MDMDGTMMSA-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 | 2.40 |
| There are no found synonyms. |
![2D Structure of 3-[(1S,2R,7R,10S,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadecan-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d1cd4c80-8643-11ee-95c6-9138b244f10b.jpg "2D Structure of 3-[(1S,2R,7R,10S,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]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 | 97.71% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.59% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.19% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.95% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.31% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.21% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.21% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.01% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.73% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.84% | 93.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.98% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.65% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.47% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.64% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.94% | 85.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.22% | 91.03% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.68% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.55% | 100.00% |
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 |
| Daphniphyllum subverticillatum |
| PubChem | 102245576 |
| LOTUS | LTS0198691 |
| wikiData | Q104399841 |