[(1R,2R,13S,14S,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate
| Internal ID | 23eda43d-3fc4-49be-8dd5-46100c4a2ac0 |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | [(1R,2R,13S,14S,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H22O11/c1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4/h5-7,21,24-25,31-32H,8H2,1-4H3/t21-,24+,25+,28-,29+/m0/s1 |
| InChI Key | WBQDAYWQELBEPU-FTAQWXBTSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C29H22O11 |
| Molecular Weight | 546.50 g/mol |
| Exact Mass | 546.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 2.40 |
| 1732-37-2 |
![2D Structure of [(1R,2R,13S,14S,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6e2625c0-85e0-11ee-b63c-bd969c437fb3.jpg "2D Structure of [(1R,2R,13S,14S,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-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 | 99.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.97% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.91% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.63% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.46% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.38% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.02% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.98% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.09% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.43% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.60% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.25% | 94.42% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.61% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.91% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.72% | 93.65% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.68% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.70% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.14% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.65% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.65% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.86% | 95.50% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.10% | 96.00% |
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.
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| There are no matching plants. |
| PubChem | 10482567 |
| LOTUS | LTS0214538 |
| wikiData | Q105300927 |