(7E,9R,12R,13R,17S,21R,22S)-12-(hydroxymethyl)-22-[(Z)-[(2S,4Z)-4-(5-methoxypentan-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
| Internal ID | 4463dd6f-e7a5-4555-9588-83d2bab08d58 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (7E,9R,12R,13R,17S,21R,22S)-12-(hydroxymethyl)-22-[(Z)-[(2S,4Z)-4-(5-methoxypentan-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) | CC1=CCC2=CC=C(N2)C3=NC(C(O3)COC(=O)C(CC(=O)OC4C1OC(=O)C4(C)CO)CC(C)C)C=C5C(OCC5=C(C)CCCOC)CC(C)C |
| SMILES (Isomeric) | C/C/1=C\CC2=CC=C(N2)C3=N[C@H]([C@@H](O3)COC(=O)[C@H](CC(=O)O[C@H]4[C@@H]1OC(=O)[C@]4(C)CO)CC(C)C)/C=C/5\[C@@H](OC\C5=C(\C)/CCCOC)CC(C)C |
| InChI | InChI=1S/C41H58N2O10/c1-23(2)16-27-18-35(45)52-37-36(53-40(47)41(37,7)22-44)26(6)11-12-28-13-14-31(42-28)38-43-32(34(51-38)21-50-39(27)46)19-29-30(25(5)10-9-15-48-8)20-49-33(29)17-24(3)4/h11,13-14,19,23-24,27,32-34,36-37,42,44H,9-10,12,15-18,20-22H2,1-8H3/b26-11+,29-19-,30-25+/t27-,32-,33-,34-,36+,37-,41+/m0/s1 |
| InChI Key | KPUUXWUEEITCMH-XRVOBQFXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H58N2O10 |
| Molecular Weight | 738.90 g/mol |
| Exact Mass | 738.40914605 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of (7E,9R,12R,13R,17S,21R,22S)-12-(hydroxymethyl)-22-[(Z)-[(2S,4Z)-4-(5-methoxypentan-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](https://plantaedb.com/storage/docs/compounds/2023/11/bbb66f60-8632-11ee-bb89-1de0dab23a1e.jpg "2D Structure of (7E,9R,12R,13R,17S,21R,22S)-12-(hydroxymethyl)-22-[(Z)-[(2S,4Z)-4-(5-methoxypentan-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")
| 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 | 99.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.84% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.81% | 91.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.89% | 89.67% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 91.79% | 89.44% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.42% | 94.75% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 91.15% | 85.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.97% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.64% | 90.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.32% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.65% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.55% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.46% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.06% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.12% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.04% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.46% | 97.79% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.12% | 88.56% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 86.40% | 85.40% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.80% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.66% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.54% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.55% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.29% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.94% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.21% | 92.62% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.45% | 89.92% |
| CHEMBL5028 | O14672 | ADAM10 | 82.26% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.05% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.87% | 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.
| There are no matching plants. |
| PubChem | 163191118 |
| LOTUS | LTS0059517 |
| wikiData | Q105144391 |