(1R,3S,5R,8R,9R,12R,14R,16R,19R,20R)-5,16-bis(furan-3-yl)-1,8,12,19-tetramethyl-2,13-dioxa-4,15-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosane
| Internal ID | fbb9f23d-6f12-4f1f-93ef-5b9f79a053f7 |
| Taxonomy | Organoheterocyclic compounds > Quinolizidines |
| IUPAC Name | (1R,3S,5R,8R,9R,12R,14R,16R,19R,20R)-5,16-bis(furan-3-yl)-1,8,12,19-tetramethyl-2,13-dioxa-4,15-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosane |
| SMILES (Canonical) | CC1CCC(N2C1CCC3(C2OC4(CCC5C(CCC(N5C4O3)C6=COC=C6)C)C)C)C7=COC=C7 |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H](N2[C@@H]1CC[C@@]3([C@H]2O[C@@]4(CC[C@@H]5[C@@H](CC[C@@H](N5[C@H]4O3)C6=COC=C6)C)C)C)C7=COC=C7 |
| InChI | InChI=1S/C30H42N2O4/c1-19-5-7-25(21-11-15-33-17-21)31-23(19)9-13-29(3)27(31)35-30(4)14-10-24-20(2)6-8-26(22-12-16-34-18-22)32(24)28(30)36-29/h11-12,15-20,23-28H,5-10,13-14H2,1-4H3/t19-,20-,23-,24-,25-,26-,27-,28+,29-,30-/m1/s1 |
| InChI Key | OMUOHPZMAYHHDL-XMUADPGSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42N2O4 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.31445783 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (1R,3S,5R,8R,9R,12R,14R,16R,19R,20R)-5,16-bis(furan-3-yl)-1,8,12,19-tetramethyl-2,13-dioxa-4,15-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosane](https://plantaedb.com/storage/docs/compounds/2023/11/a0f45b70-85f2-11ee-832a-893278e31365.jpg "2D Structure of (1R,3S,5R,8R,9R,12R,14R,16R,19R,20R)-5,16-bis(furan-3-yl)-1,8,12,19-tetramethyl-2,13-dioxa-4,15-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosane")
| 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 | 94.50% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.02% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.22% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.93% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.04% | 94.45% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.22% | 95.88% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.78% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.41% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.14% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.94% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.87% | 95.89% |
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.
| Nuphar lutea |
| PubChem | 163098804 |
| LOTUS | LTS0184787 |
| wikiData | Q105194519 |