Pyrrocidine A
| Internal ID | 5e43b050-563a-4e74-9e2f-8bd87f4928bd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (3S,4R,5S,7R,9S,10R,13R,14S,19R,27S)-13-ethenyl-19-hydroxy-5,7,9,11-tetramethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,16(26),21(25),22-pentaene-15,17-dione |
| SMILES (Canonical) | CC1CC(C2C3C4C(C(C=C(C4C2(C1)C)C)C=C)C(=O)C5=CC(CC6=CC=C(O3)C=C6)(NC5=O)O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@H]2[C@@H]3[C@@H]4[C@H]([C@@H](C=C([C@@H]4[C@@]2(C1)C)C)C=C)C(=O)C5=C[C@](CC6=CC=C(O3)C=C6)(NC5=O)O)C |
| InChI | InChI=1S/C31H37NO4/c1-6-20-12-18(4)25-24-23(20)27(33)22-15-31(35,32-29(22)34)14-19-7-9-21(10-8-19)36-28(24)26-17(3)11-16(2)13-30(25,26)5/h6-10,12,15-17,20,23-26,28,35H,1,11,13-14H2,2-5H3,(H,32,34)/t16-,17+,20-,23+,24-,25+,26+,28+,30+,31-/m1/s1 |
| InChI Key | KXMGXXHZDLJDBH-UHLMFRFDSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C31H37NO4 |
| Molecular Weight | 487.60 g/mol |
| Exact Mass | 487.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 5.50 |
| CHEMBL520703 |
| SCHEMBL22422108 |
| (3S,4R,5S,7R,9S,10R,13R,14S,19R,27S)-13-ethenyl-19-hydroxy-5,7,9,11-tetramethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(24),11,16(26),21(25),22-pentaene-15,17-dione |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.24% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.50% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.18% | 85.30% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.81% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.43% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.00% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.80% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.65% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.25% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.47% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.23% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.67% | 99.23% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 85.79% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.86% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.48% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.01% | 88.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.63% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.35% | 93.40% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.27% | 95.48% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.21% | 98.95% |
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.
| There are no matching plants. |
| PubChem | 10907072 |
| LOTUS | LTS0079450 |
| wikiData | Q77568719 |