(E)-4-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-3-[(E)-5-oxohept-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
| Internal ID | 5093b1bc-c14b-43c4-aa7d-1571435db493 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids |
| IUPAC Name | (E)-4-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-3-[(E)-5-oxohept-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid |
| SMILES (Canonical) | CCC(=O)CCC=CC1=C(C(C2C(C1=O)(O2)CC=C(C)C(=O)O)O)CO |
| SMILES (Isomeric) | CCC(=O)CC/C=C/C1=C([C@H]([C@@H]2[C@](C1=O)(O2)C/C=C(\C)/C(=O)O)O)CO |
| InChI | InChI=1S/C19H24O7/c1-3-12(21)6-4-5-7-13-14(10-20)15(22)17-19(26-17,16(13)23)9-8-11(2)18(24)25/h5,7-8,15,17,20,22H,3-4,6,9-10H2,1-2H3,(H,24,25)/b7-5+,11-8+/t15-,17-,19+/m1/s1 |
| InChI Key | HXIWCEVPZJLOTE-GFEZWCFYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24O7 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (E)-4-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-3-[(E)-5-oxohept-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9fddd7c0-83e3-11ee-95ee-dd590f3a4052.jpg "2D Structure of (E)-4-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-3-[(E)-5-oxohept-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.58% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.86% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.63% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.79% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.86% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.51% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.27% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.91% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.10% | 99.23% |
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 | 25209872 |
| LOTUS | LTS0134656 |
| wikiData | Q105035028 |