(1S,6R,13R,21S)-10,13,21-trihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
| Internal ID | 8a64a69a-7bc2-4c65-9779-41070cbf62d0 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones |
| IUPAC Name | (1S,6R,13R,21S)-10,13,21-trihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one |
| SMILES (Canonical) | CC(=C)C1CC2=C(O1)C=C(C3=C2OC4C(OC5=CC(=C(C=C5C4(C3=O)O)OC)OC)O)O |
| SMILES (Isomeric) | CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2O[C@@H]4[C@H](OC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)O |
| InChI | InChI=1S/C23H22O9/c1-9(2)13-5-10-14(30-13)7-12(24)18-19(10)32-21-22(26)31-15-8-17(29-4)16(28-3)6-11(15)23(21,27)20(18)25/h6-8,13,21-22,24,26-27H,1,5H2,2-4H3/t13-,21-,22+,23+/m1/s1 |
| InChI Key | CDZUQIFWCXAIFB-GLDFNTMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O9 |
| Molecular Weight | 442.40 g/mol |
| Exact Mass | 442.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (1S,6R,13R,21S)-10,13,21-trihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/87144f70-8593-11ee-ae66-57d0d821e249.jpg "2D Structure of (1S,6R,13R,21S)-10,13,21-trihydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-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 | 99.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.92% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.56% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.14% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.24% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.14% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.41% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.73% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.96% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.94% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.72% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.45% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.88% | 91.19% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.86% | 97.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.64% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.56% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.12% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.44% | 100.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.26% | 91.79% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.90% | 95.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.12% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.04% | 91.07% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.45% | 82.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 97.14% |
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 | 98598071 |
| LOTUS | LTS0070652 |
| wikiData | Q104955366 |