[(1R,2S,4R,7R,10S,13E,15R,16R,17S,19R,20S,23R,24S)-10-[(2E,4Z)-5-(butanoylamino)penta-2,4-dienyl]-15-hydroxy-2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.11,4.120,24.017,19]nonacos-13-en-16-yl] acetate
| Internal ID | 49371a4f-eff4-42ae-ac4a-aac9401b8ebd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1R,2S,4R,7R,10S,13E,15R,16R,17S,19R,20S,23R,24S)-10-[(2E,4Z)-5-(butanoylamino)penta-2,4-dienyl]-15-hydroxy-2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.11,4.120,24.017,19]nonacos-13-en-16-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H57NO12/c1-8-12-33(45)41-18-11-9-10-13-30-29(44)19-23(2)28(43)22-27-20-25(4)40(51-27)17-16-38(6)32(53-40)15-14-31(52-38)35-36(50-35)37(48-26(5)42)39(7,47)24(3)21-34(46)49-30/h9-11,18,21,23,25,27,30-32,35-37,47H,8,12-17,19-20,22H2,1-7H3,(H,41,45)/b10-9+,18-11-,24-21+/t23-,25+,27-,30+,31+,32-,35-,36+,37-,38+,39-,40-/m1/s1 |
| InChI Key | BYYRHLWOSGJAHX-JEHUHXHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H57NO12 |
| Molecular Weight | 743.90 g/mol |
| Exact Mass | 743.38807625 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4R,7R,10S,13E,15R,16R,17S,19R,20S,23R,24S)-10-[(2E,4Z)-5-(butanoylamino)penta-2,4-dienyl]-15-hydroxy-2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.11,4.120,24.017,19]nonacos-13-en-16-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/737789c0-8614-11ee-bc4d-9f00f220a1fe.jpg "2D Structure of [(1R,2S,4R,7R,10S,13E,15R,16R,17S,19R,20S,23R,24S)-10-[(2E,4Z)-5-(butanoylamino)penta-2,4-dienyl]-15-hydroxy-2,7,14,15,24-pentamethyl-6,9,12-trioxo-11,18,27,28,29-pentaoxapentacyclo[21.3.1.11,4.120,24.017,19]nonacos-13-en-16-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.34% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.15% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.63% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.56% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.67% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.40% | 97.79% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.92% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.62% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.33% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.09% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.16% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.62% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.47% | 96.61% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.18% | 97.36% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 83.07% | 92.12% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.87% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.73% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.70% | 95.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.31% | 92.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.27% | 97.05% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 82.26% | 98.57% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.93% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.83% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.45% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.42% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.36% | 96.90% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.29% | 94.66% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.32% | 97.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.21% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162954333 |
| LOTUS | LTS0215452 |
| wikiData | Q104950178 |