[(1S,3S)-1-[(2E)-4-(acetyloxymethyl)-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropylidene]-5-oxofuran-3-yl]-3-methyl-4-oxopentyl] (Z)-4-acetyloxy-3-methylbut-2-enoate
| Internal ID | b63e9a70-c9e1-4922-b504-9d6a4513c72c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,3S)-1-[(2E)-4-(acetyloxymethyl)-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropylidene]-5-oxofuran-3-yl]-3-methyl-4-oxopentyl] (Z)-4-acetyloxy-3-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O12/c1-13(11-34-16(4)27)8-21(29)36-19(9-14(2)15(3)26)22-18(12-35-17(5)28)23(30)37-20(22)10-25(6,32)24(31)33-7/h8,10,14,19,32H,9,11-12H2,1-7H3/b13-8-,20-10+/t14-,19-,25-/m0/s1 |
| InChI Key | YHSOUNOGWMIWPB-PUTMCGSVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H32O12 |
| Molecular Weight | 524.50 g/mol |
| Exact Mass | 524.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [(1S,3S)-1-[(2E)-4-(acetyloxymethyl)-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropylidene]-5-oxofuran-3-yl]-3-methyl-4-oxopentyl] (Z)-4-acetyloxy-3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/63865bc0-853a-11ee-b4fd-8f836c5872a9.jpg "2D Structure of [(1S,3S)-1-[(2E)-4-(acetyloxymethyl)-2-[(2S)-2-hydroxy-3-methoxy-2-methyl-3-oxopropylidene]-5-oxofuran-3-yl]-3-methyl-4-oxopentyl] (Z)-4-acetyloxy-3-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.45% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.43% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.75% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.16% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.21% | 90.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.94% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.51% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.28% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.05% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.18% | 89.34% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.77% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.11% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.04% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.58% | 82.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.27% | 91.07% |
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 | 163193788 |
| LOTUS | LTS0099685 |
| wikiData | Q105348591 |