2-[2-(12,13-Dihydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | f064605d-12f7-4b2a-b70c-581c4908296e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Rotenoid O-glycosides |
| IUPAC Name | 2-[2-(12,13-dihydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3O)C=CC5=C4CC(O5)C(=C)COC6C(C(C(C(O6)CO)O)O)O)O)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C3(C(CO2)OC4=C(C3O)C=CC5=C4CC(O5)C(=C)COC6C(C(C(C(O6)CO)O)O)O)O)OC |
| InChI | InChI=1S/C29H34O13/c1-12(10-39-28-25(33)24(32)23(31)21(9-30)41-28)17-6-14-16(40-17)5-4-13-26(14)42-22-11-38-18-8-20(37-3)19(36-2)7-15(18)29(22,35)27(13)34/h4-5,7-8,17,21-25,27-28,30-35H,1,6,9-11H2,2-3H3 |
| InChI Key | SFNXYXPFXFEMOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O13 |
| Molecular Weight | 590.60 g/mol |
| Exact Mass | 590.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of 2-[2-(12,13-Dihydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9c1c3740-8457-11ee-acd0-db546cd5bb21.jpg "2D Structure of 2-[2-(12,13-Dihydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 98.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.95% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.27% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.82% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.70% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.01% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.48% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.06% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.62% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.20% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.76% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.69% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.54% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.28% | 93.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.52% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.08% | 99.17% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.93% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.70% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.66% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.57% | 97.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.07% | 95.89% |
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.
| Angelica sinensis |
| Conioselinum anthriscoides |
| Ligusticum porteri |
| PubChem | 74977379 |
| LOTUS | LTS0058947 |
| wikiData | Q104389166 |