(6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaene-12,21-dione
| Internal ID | a995fa25-a37a-4db1-87cb-f398ab352983 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids |
| IUPAC Name | (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaene-12,21-dione |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C3=C(C(=O)O2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C3=C(C(=O)O2)OC4=C(C3=O)C=CC5=C4C[C@H](O5)C(=C)CO)OC |
| InChI | InChI=1S/C23H18O8/c1-10(9-24)15-7-13-14(29-15)5-4-11-20(25)19-12-6-17(27-2)18(28-3)8-16(12)30-23(26)22(19)31-21(11)13/h4-6,8,15,24H,1,7,9H2,2-3H3/t15-/m0/s1 |
| InChI Key | AUZWGFOKUHKSQZ-HNNXBMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H18O8 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaene-12,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/348c4c10-854c-11ee-b171-692154cf6a37.jpg "2D Structure of (6S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaene-12,21-dione")
| 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 | 98.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.89% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.63% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.83% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.36% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.37% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.33% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.12% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.96% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.98% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.70% | 96.09% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.17% | 92.38% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.73% | 89.62% |
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.
| Dalbergia sissoides |
| PubChem | 162923008 |
| LOTUS | LTS0032869 |
| wikiData | Q104919252 |