(1S,6S,13S)-17-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16-methoxy-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 | a036a106-beab-4b7f-b4a2-da1f9718c2e6 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones |
| IUPAC Name | (1S,6S,13S)-17-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16-methoxy-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) | COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)O |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@H](O5)C(=C)CO)O |
| InChI | InChI=1S/C22H20O7/c1-10(8-23)16-6-13-15(28-16)4-3-11-21(25)20-12-5-18(26-2)14(24)7-17(12)27-9-19(20)29-22(11)13/h3-5,7,16,19-20,23-24H,1,6,8-9H2,2H3/t16-,19+,20-/m0/s1 |
| InChI Key | ABUBWVZSQKAKIK-DBVUQKKJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O7 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (1S,6S,13S)-17-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16-methoxy-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/af7d8610-8619-11ee-b554-df86eb283ec1.jpg "2D Structure of (1S,6S,13S)-17-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-16-methoxy-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 | 98.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.48% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.21% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.03% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.63% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.61% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.29% | 83.82% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.03% | 94.80% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 86.81% | 82.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.60% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.54% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.36% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.68% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.32% | 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.
| Amorpha fruticosa |
| PubChem | 162858303 |
| LOTUS | LTS0132461 |
| wikiData | Q104908873 |