[1-Hydroxy-9,9,19-trimethyl-18-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-oxo-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-20-yl] acetate
| Internal ID | c5d4c4d6-70f0-4658-ac3e-5c27ed72da51 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [1-hydroxy-9,9,19-trimethyl-18-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-oxo-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-20-yl] acetate |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2CC3C4(C2(C(CC5(C4CCC6C(OC7C6(C5)OC(=O)C7)(C)C)O)OC(=O)C)C)O3 |
| SMILES (Isomeric) | CC1=CCC(OC1=O)C(C)C2CC3C4(C2(C(CC5(C4CCC6C(OC7C6(C5)OC(=O)C7)(C)C)O)OC(=O)C)C)O3 |
| InChI | InChI=1S/C31H42O9/c1-15-7-8-19(37-26(15)34)16(2)18-11-23-31(39-23)21-10-9-20-27(4,5)38-22-12-25(33)40-30(20,22)14-29(21,35)13-24(28(18,31)6)36-17(3)32/h7,16,18-24,35H,8-14H2,1-6H3 |
| InChI Key | KZHVPBQMTQUVNA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O9 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [1-Hydroxy-9,9,19-trimethyl-18-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-oxo-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-20-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2d3e2e20-855e-11ee-ae18-edb450a7e456.jpg "2D Structure of [1-Hydroxy-9,9,19-trimethyl-18-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-oxo-4,8,15-trioxahexacyclo[11.8.0.03,7.03,10.014,16.014,19]henicosan-20-yl] acetate")
| 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 | 96.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.07% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.62% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.72% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.47% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.57% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.66% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.19% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.02% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.86% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.67% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.63% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.57% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.52% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.36% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.06% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.40% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.04% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.78% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.73% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.72% | 90.00% |
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.
| Schisandra propinqua |
| PubChem | 74376824 |
| LOTUS | LTS0190830 |
| wikiData | Q105148158 |