[1-[7-[24-(2-Methylbutanoyloxy)-10,13-dioxo-9,26,27-trioxa-12-azatricyclo[19.4.1.11,22]heptacos-14-en-8-yl]-7-sulfooxyheptoxy]-3-sulfooxypropan-2-yl]sulfamic acid
| Internal ID | 0b3b6b44-86b7-4bed-a6de-b48d356487bb |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | [1-[7-[24-(2-methylbutanoyloxy)-10,13-dioxo-9,26,27-trioxa-12-azatricyclo[19.4.1.11,22]heptacos-14-en-8-yl]-7-sulfooxyheptoxy]-3-sulfooxypropan-2-yl]sulfamic acid |
| SMILES (Canonical) | CCC(C)C(=O)OC1CC2C3CCCCCC=CC(=O)NCC(=O)OC(CCCCCCC(C1)(O3)O2)C(CCCCCCOCC(COS(=O)(=O)O)NS(=O)(=O)O)OS(=O)(=O)O |
| SMILES (Isomeric) | CCC(C)C(=O)OC1CC2C3CCCCCC=CC(=O)NCC(=O)OC(CCCCCCC(C1)(O3)O2)C(CCCCCCOCC(COS(=O)(=O)O)NS(=O)(=O)O)OS(=O)(=O)O |
| InChI | InChI=1S/C38H66N2O19S3/c1-3-28(2)37(43)55-30-23-34-32-18-12-5-4-6-14-20-35(41)39-25-36(42)56-31(17-11-7-9-15-21-38(24-30,57-32)58-34)33(59-62(50,51)52)19-13-8-10-16-22-53-26-29(40-60(44,45)46)27-54-61(47,48)49/h14,20,28-34,40H,3-13,15-19,21-27H2,1-2H3,(H,39,41)(H,44,45,46)(H,47,48,49)(H,50,51,52) |
| InChI Key | LNBQDKGIEDBTDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H66N2O19S3 |
| Molecular Weight | 951.10 g/mol |
| Exact Mass | 950.34219140 g/mol |
| Topological Polar Surface Area (TPSA) | 328.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [1-[7-[24-(2-Methylbutanoyloxy)-10,13-dioxo-9,26,27-trioxa-12-azatricyclo[19.4.1.11,22]heptacos-14-en-8-yl]-7-sulfooxyheptoxy]-3-sulfooxypropan-2-yl]sulfamic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5f625440-863f-11ee-9e64-23f97d904246.jpg "2D Structure of [1-[7-[24-(2-Methylbutanoyloxy)-10,13-dioxo-9,26,27-trioxa-12-azatricyclo[19.4.1.11,22]heptacos-14-en-8-yl]-7-sulfooxyheptoxy]-3-sulfooxypropan-2-yl]sulfamic acid")
| 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 | 99.28% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 98.96% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 95.81% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.56% | 96.38% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.42% | 94.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.80% | 97.79% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.72% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.15% | 97.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 93.29% | 92.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.55% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.02% | 82.69% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.77% | 98.59% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.61% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.07% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.84% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.11% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.41% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.31% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.07% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.57% | 91.19% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.49% | 93.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.08% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.00% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.94% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.02% | 91.03% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.91% | 95.88% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.85% | 97.29% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.28% | 95.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.17% | 92.98% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.97% | 94.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.39% | 94.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.31% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.31% | 96.25% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.00% | 91.71% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.84% | 95.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.37% | 95.93% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.96% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.57% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.43% | 90.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.27% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.07% | 94.75% |
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.
| Capsicum annuum |
| Cucurbita maxima |
| PubChem | 163067824 |
| LOTUS | LTS0217500 |
| wikiData | Q105153998 |