[2-(2,15-dihydroxy-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)-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate
| Internal ID | 345e2a41-a10a-4668-b834-9e9f5d0408d3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [2-(2,15-dihydroxy-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)-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate |
| SMILES (Canonical) | CC1=CC(OC1=O)C(C(C)C2C3C2(CCC45C(CCC6C(OC7C6(C4O)OC(=O)C7)(C)C)C(=O)C3(O5)O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=CC(OC1=O)C(C(C)C2C3C2(CCC45C(CCC6C(OC7C6(C4O)OC(=O)C7)(C)C)C(=O)C3(O5)O)C)OC(=O)C |
| InChI | InChI=1S/C31H40O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h11,14,16-19,21-23,26,36-37H,7-10,12H2,1-6H3 |
| InChI Key | HDIWNHSQZDRDDE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O11 |
| Molecular Weight | 588.60 g/mol |
| Exact Mass | 588.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [2-(2,15-dihydroxy-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)-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1c6e3870-85e9-11ee-baea-5fe705dd9eea.jpg "2D Structure of [2-(2,15-dihydroxy-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)-1-(4-methyl-5-oxo-2H-furan-2-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.26% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.39% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.44% | 94.80% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.72% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.82% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.62% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.90% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.11% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.65% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 86.16% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.98% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.68% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.64% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.21% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.58% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.08% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.12% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.90% | 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.
| Andrographis paniculata |
| Schisandra arisanensis |
| PubChem | 73307301 |
| LOTUS | LTS0101516 |
| wikiData | Q104399874 |