5-[5-Acetyloxy-10-chloro-6-(hydroxymethyl)-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid
| Internal ID | 6bbef8ab-415e-41a0-a31a-7fda5a59340c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 5-[5-acetyloxy-10-chloro-6-(hydroxymethyl)-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid |
| SMILES (Canonical) | CC(=CC(C1C2CC(O1)CCC(=CCC=C(C(CC(=O)O2)OC(=O)C)CO)Cl)O)CC(=O)O |
| SMILES (Isomeric) | CC(=CC(C1C2CC(O1)CCC(=CCC=C(C(CC(=O)O2)OC(=O)C)CO)Cl)O)CC(=O)O |
| InChI | InChI=1S/C23H31ClO9/c1-13(9-21(28)29)8-18(27)23-20-10-17(32-23)7-6-16(24)5-3-4-15(12-25)19(31-14(2)26)11-22(30)33-20/h4-5,8,17-20,23,25,27H,3,6-7,9-12H2,1-2H3,(H,28,29) |
| InChI Key | KQAVQMQEPIWDEG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31ClO9 |
| Molecular Weight | 486.90 g/mol |
| Exact Mass | 486.1656603 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of 5-[5-Acetyloxy-10-chloro-6-(hydroxymethyl)-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/39afa350-86b3-11ee-a9cb-5dfa50219643.jpg "2D Structure of 5-[5-Acetyloxy-10-chloro-6-(hydroxymethyl)-3-oxo-2,14-dioxabicyclo[11.2.1]hexadeca-6,9-dien-15-yl]-5-hydroxy-3-methylpent-3-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 | 98.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.06% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.88% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.73% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.94% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.87% | 91.19% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.40% | 85.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.68% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.91% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.80% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.60% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.53% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.99% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.78% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.16% | 94.33% |
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.
| There are no matching plants. |
| PubChem | 73209821 |
| LOTUS | LTS0214091 |
| wikiData | Q104170507 |