(6R,21S)-10,21-dihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one
| Internal ID | 4224f5ea-ff3c-4363-aa08-43c04be2880e |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones |
| IUPAC Name | (6R,21S)-10,21-dihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one |
| SMILES (Canonical) | CC(=C)C1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4O)OC)OC)O |
| SMILES (Isomeric) | CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5O[C@@H]4O)OC)OC)O |
| InChI | InChI=1S/C23H20O8/c1-9(2)13-6-11-14(29-13)7-12(24)19-20(25)18-10-5-16(27-3)17(28-4)8-15(10)30-23(26)22(18)31-21(11)19/h5,7-8,13,23-24,26H,1,6H2,2-4H3/t13-,23+/m1/s1 |
| InChI Key | LMMACNCQNDTCON-ZLOXQWCVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H20O8 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (6R,21S)-10,21-dihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/0a3d5f20-8614-11ee-96f3-eb02c9aa19ca.jpg "2D Structure of (6R,21S)-10,21-dihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.43% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.53% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.91% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.57% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.39% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.58% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.54% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.20% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.15% | 95.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.12% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.66% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.07% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.88% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.56% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.32% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.67% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.90% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.78% | 89.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.45% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.38% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.22% | 90.71% |
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.
| Tephrosia villosa |
| PubChem | 163083441 |
| LOTUS | LTS0266570 |
| wikiData | Q105154049 |