2S,4S-spinosate
| Internal ID | 5267cae0-e257-47f8-8c93-f578a7cf9fa4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | methyl (2S,4S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2,4-dimethoxybutanoate |
| SMILES (Canonical) | CC(=O)C1=C(C(=C(C=C1)O)C(CC(C(=O)OC)OC)OC)O |
| SMILES (Isomeric) | CC(=O)C1=C(C(=C(C=C1)O)[C@H](C[C@@H](C(=O)OC)OC)OC)O |
| InChI | InChI=1S/C15H20O7/c1-8(16)9-5-6-10(17)13(14(9)18)11(20-2)7-12(21-3)15(19)22-4/h5-6,11-12,17-18H,7H2,1-4H3/t11-,12-/m0/s1 |
| InChI Key | NMXDMNJYPIEYAT-RYUDHWBXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O7 |
| Molecular Weight | 312.31 g/mol |
| Exact Mass | 312.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.30 |
| methyl (2S,4S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2,4-dimethoxybutanoate |
| 2S,4S-Spinosic acid |
| RefChem:90177 |
| Methyl (2S,4S)-4-(3-acetyl-2,6-dihydroxyphenyl)-2,4-dimethoxybutanoic acid |
| CHEBI:200331 |
| 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 | 97.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.54% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.48% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.30% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.75% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.41% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.60% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.15% | 90.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.97% | 83.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.87% | 99.17% |
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 | 139583997 |
| LOTUS | LTS0132732 |
| wikiData | Q75070340 |