[(1S,3S,4S,8S,9Z,13S,15S)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-(hydroxymethyl)prop-2-enoate
| Internal ID | b43ca93b-047c-4361-b349-2bb7813d8ff2 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | [(1S,3S,4S,8S,9Z,13S,15S)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-(hydroxymethyl)prop-2-enoate |
| SMILES (Canonical) | C=C1C2C(CC34C(O3)CCC(=CC2OC1=O)COC4O)OC(=O)C(=C)CO |
| SMILES (Isomeric) | C=C1[C@H]2[C@H](C[C@@]34[C@@H](O3)CC/C(=C/[C@@H]2OC1=O)/CO[C@@H]4O)OC(=O)C(=C)CO |
| InChI | InChI=1S/C19H22O8/c1-9(7-20)16(21)26-13-6-19-14(27-19)4-3-11(8-24-18(19)23)5-12-15(13)10(2)17(22)25-12/h5,12-15,18,20,23H,1-4,6-8H2/b11-5-/t12-,13-,14-,15+,18-,19-/m0/s1 |
| InChI Key | VPZCNCFYAPSUAL-RPJKVMPJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O8 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4S,8S,9Z,13S,15S)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-(hydroxymethyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b5103080-862b-11ee-bd0e-03139523778f.jpg "2D Structure of [(1S,3S,4S,8S,9Z,13S,15S)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-(hydroxymethyl)prop-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.59% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.50% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.75% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.81% | 97.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.26% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.00% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.29% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.92% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.65% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.50% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.26% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
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.
| Gymnanthemum amygdalinum |
| PubChem | 162985270 |
| LOTUS | LTS0089237 |
| wikiData | Q105291114 |