(1R,13S)-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one
| Internal ID | 6740af85-80ac-40f1-818d-612130c3f268 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones |
| IUPAC Name | (1R,13S)-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=C5C=COC5=C4)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)[C@H]3[C@H](CO2)OC4=C(C3=O)C=C5C=COC5=C4)OC |
| InChI | InChI=1S/C20H16O6/c1-22-16-6-11-14(8-17(16)23-2)25-9-18-19(11)20(21)12-5-10-3-4-24-13(10)7-15(12)26-18/h3-8,18-19H,9H2,1-2H3/t18-,19-/m0/s1 |
| InChI Key | QDVCTVPRLKNDMC-OALUTQOASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O6 |
| Molecular Weight | 352.30 g/mol |
| Exact Mass | 352.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 67.10 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (1R,13S)-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/f8a7da80-876c-11ee-8aca-5b798752db42.jpg "2D Structure of (1R,13S)-16,17-dimethoxy-2,6,20-trioxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3(11),4,7,9,14,16,18-heptaen-12-one")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.25% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.24% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.06% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.06% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.25% | 98.95% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 86.65% | 92.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.29% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.66% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.18% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.05% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.59% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.11% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.02% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.74% | 99.17% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.54% | 82.67% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.31% | 94.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
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.
| Pachyrhizus tuberosus |
| PubChem | 162988993 |
| LOTUS | LTS0084774 |
| wikiData | Q105218990 |