(13S,14E,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione
| Internal ID | fd0c8af4-70fc-4365-96c1-0ea3c46052f3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (13S,14E,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione |
| SMILES (Canonical) | CC=C1C2CC(=O)OCCC3=CC(=C(C=C3)O)OC4=CC=C(CCOC(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C=C4 |
| SMILES (Isomeric) | C/C=C/1\[C@@H]2CC(=O)OCCC3=CC(=C(C=C3)O)OC4=CC=C(CCOC(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C4 |
| InChI | InChI=1S/C32H36O13/c1-2-20-21-14-26(35)40-11-10-18-5-8-23(34)24(13-18)43-19-6-3-17(4-7-19)9-12-41-30(39)22(21)16-42-31(20)45-32-29(38)28(37)27(36)25(15-33)44-32/h2-8,13,16,21,25,27-29,31-34,36-38H,9-12,14-15H2,1H3/b20-2+/t21-,25+,27+,28-,29+,31-,32-/m0/s1 |
| InChI Key | MCQFLJJLPSRQQT-WATMQYHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36O13 |
| Molecular Weight | 628.60 g/mol |
| Exact Mass | 628.21559120 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (13S,14E,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d3d8ced0-8438-11ee-ac44-4975c071c5cd.jpg "2D Structure of (13S,14E,15S)-14-ethylidene-4-hydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione")
| 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 | 99.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.77% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.21% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.36% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.37% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.36% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.30% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.51% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.59% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.30% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.09% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.10% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.72% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.13% | 99.15% |
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.
| Fraxinus insularis |
| Fraxinus ornus |
| Fraxinus uhdei |
| PubChem | 21575882 |
| LOTUS | LTS0076225 |
| wikiData | Q104252919 |