Leupyrrin C
| Internal ID | 3ad65995-cfc9-47fc-92ab-16cc237816e7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (7E,17S)-12-(hydroxymethyl)-22-[(Z)-[(4Z)-4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl]-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.12,5.09,13]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H56N2O10/c1-22(2)15-26-17-34(45)51-36-35(52-39(47)40(36,7)21-44)25(6)10-11-27-12-13-30(41-27)37-42-31(33(50-37)20-49-38(26)46)18-28-29(24(5)9-8-14-43)19-48-32(28)16-23(3)4/h10,12-13,18,22-23,26,31-33,35-36,41,43-44H,8-9,11,14-17,19-21H2,1-7H3/b25-10+,28-18-,29-24+/t26-,31?,32?,33?,35?,36?,40?/m0/s1 |
| InChI Key | XLXHKRNRAZZHCX-OXBRVNNASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H56N2O10 |
| Molecular Weight | 724.90 g/mol |
| Exact Mass | 724.39349599 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 4.70 |
| (7E,17S)-12-(hydroxymethyl)-22-[(Z)-[(4Z)-4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene]methyl]-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo[19.2.1.12,5.09,13]pentacosa-1(23),2,4,7-tetraene-11,15,18-trione |
| (7E,17S)-12-(hydroxymethyl)-22-((Z)-((4Z)-4-(5-hydroxypentan-2-ylidene)-2-(2-methylpropyl)oxolan-3-ylidene)methyl)-8,12-dimethyl-17-(2-methylpropyl)-10,14,19,24-tetraoxa-23,25-diazatetracyclo(19.2.1.12,5.09,13)pentacosa-1(23),2,4,7-tetraene-11,15,18-trione |
| RefChem:153170 |
| 618911-34-5 |
| CHEBI:203164 |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.48% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.92% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.28% | 90.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.04% | 91.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.78% | 88.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.91% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.87% | 94.75% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 91.87% | 89.44% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.73% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.82% | 98.59% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.71% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.66% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.52% | 86.33% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 89.23% | 85.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.79% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.57% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.39% | 89.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.72% | 98.75% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 84.48% | 85.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.41% | 97.09% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 83.00% | 97.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.67% | 96.37% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.11% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.02% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.76% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.56% | 96.77% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.50% | 80.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.22% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.18% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.72% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.58% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.37% | 92.88% |
| CHEMBL5028 | O14672 | ADAM10 | 80.28% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.05% | 89.00% |
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.
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| There are no matching plants. |
| PubChem | 10919656 |
| LOTUS | LTS0134959 |
| wikiData | Q77375842 |