1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1R,2S,3R,7S,10R,11R,13R,14R)-11-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]propan-1-one
| Internal ID | 4d3e218a-7ede-4bd5-8be8-f013da838d62 |
| Taxonomy | Alkaloids and derivatives > Daphniphylline-type alkaloids |
| IUPAC Name | 1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1R,2S,3R,7S,10R,11R,13R,14R)-11-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]propan-1-one |
| SMILES (Canonical) | CC(C)C1CCC2(C3CCC45CCCC4C2(C1N5C3O)CCC(=O)C6(COC7(CCC6O7)C)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@]2([C@H]3CC[C@@]45CCC[C@@H]4[C@@]2([C@@H]1N5[C@@H]3O)CCC(=O)[C@@]6(CO[C@]7(CC[C@@H]6O7)C)C)C |
| InChI | InChI=1S/C30H47NO4/c1-18(2)19-8-13-27(4)20-9-15-29-12-6-7-21(29)30(27,24(19)31(29)25(20)33)16-10-22(32)26(3)17-34-28(5)14-11-23(26)35-28/h18-21,23-25,33H,6-17H2,1-5H3/t19-,20+,21+,23+,24-,25-,26+,27-,28-,29+,30-/m1/s1 |
| InChI Key | AEXQLUFWLSLZKN-IDIINYKRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H47NO4 |
| Molecular Weight | 485.70 g/mol |
| Exact Mass | 485.35050898 g/mol |
| Topological Polar Surface Area (TPSA) | 59.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1R,2S,3R,7S,10R,11R,13R,14R)-11-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/104359a0-8766-11ee-b9de-097f4a9459a5.jpg "2D Structure of 1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1R,2S,3R,7S,10R,11R,13R,14R)-11-hydroxy-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]propan-1-one")
| 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 | 98.73% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.06% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 95.26% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.19% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.76% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.41% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.73% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.02% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.89% | 96.61% |
| CHEMBL240 | Q12809 | HERG | 87.55% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.54% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.45% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.11% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.91% | 91.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.46% | 91.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.10% | 97.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 85.07% | 97.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.03% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.91% | 95.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.61% | 98.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.51% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.42% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.38% | 89.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.19% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.00% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.58% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.40% | 97.47% |
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 pentandrum |
| PubChem | 163088996 |
| LOTUS | LTS0136883 |
| wikiData | Q104910762 |