[1-(4-Methyl-5-oxooxolan-2-yl)-2-(2,12,15-trihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl)propyl] acetate
| Internal ID | 0faa2678-e325-4479-aebd-475753250735 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [1-(4-methyl-5-oxooxolan-2-yl)-2-(2,12,15-trihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl)propyl] acetate |
| SMILES (Canonical) | CC1CC(OC1=O)C(C(C)C2C3C2(CCC45C(C(CC6C(OC7C6(C4O)OC(=O)C7)(C)C)O)C(=O)C3(O5)O)C)OC(=O)C |
| SMILES (Isomeric) | CC1CC(OC1=O)C(C(C)C2C3C2(CCC45C(C(CC6C(OC7C6(C4O)OC(=O)C7)(C)C)O)C(=O)C3(O5)O)C)OC(=O)C |
| InChI | InChI=1S/C31H42O12/c1-12-9-16(40-25(12)36)22(39-14(3)32)13(2)20-23-28(20,6)7-8-29-21(24(35)31(23,38)43-29)15(33)10-17-27(4,5)41-18-11-19(34)42-30(17,18)26(29)37/h12-13,15-18,20-23,26,33,37-38H,7-11H2,1-6H3 |
| InChI Key | QVUWMLDZOFOLOE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O12 |
| Molecular Weight | 606.70 g/mol |
| Exact Mass | 606.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [1-(4-Methyl-5-oxooxolan-2-yl)-2-(2,12,15-trihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl)propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cef6f160-8679-11ee-b5a6-b79dd45e88f6.jpg "2D Structure of [1-(4-Methyl-5-oxooxolan-2-yl)-2-(2,12,15-trihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl)propyl] 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.42% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.14% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.62% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.72% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.40% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.69% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.55% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.92% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.20% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.16% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.80% | 89.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.55% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.25% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.08% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 82.83% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.05% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.84% | 97.05% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.73% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.82% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.15% | 96.61% |
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 | 75167129 |
| LOTUS | LTS0009548 |
| wikiData | Q105228931 |