methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
| Internal ID | e784f709-295c-493b-8e9e-3dac095d0e0a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate |
| SMILES (Canonical) | CC=C(C=C(C)C=CC=CC=C(C)C(=O)C12C(O1)C(NC2=O)(CCO)O)C(=O)OC |
| SMILES (Isomeric) | C/C=C(/C=C(\C)/C=C/C=C/C=C(\C)/C(=O)[C@@]12[C@@H](O1)[C@@](NC2=O)(CCO)O)\C(=O)OC |
| InChI | InChI=1S/C22H27NO7/c1-5-16(18(26)29-4)13-14(2)9-7-6-8-10-15(3)17(25)22-19(30-22)21(28,11-12-24)23-20(22)27/h5-10,13,19,24,28H,11-12H2,1-4H3,(H,23,27)/b8-6+,9-7+,14-13+,15-10+,16-5-/t19-,21+,22-/m0/s1 |
| InChI Key | OHWILISHWFHITP-LGNKLOIOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H27NO7 |
| Molecular Weight | 417.50 g/mol |
| Exact Mass | 417.17875220 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate](https://plantaedb.com/storage/docs/compounds/2023/11/51f005a0-8568-11ee-ba78-61977e82e778.jpg "2D Structure of methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate")
| 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 | 98.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.53% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.58% | 89.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.78% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 88.97% | 80.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.86% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.86% | 97.28% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.65% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.87% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.26% | 91.24% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.01% | 89.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.88% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.38% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.25% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.14% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.81% | 95.56% |
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 | 96355224 |
| LOTUS | LTS0072869 |
| wikiData | Q105192344 |