Rothindin
| Internal ID | 42b8f145-dcb8-4de6-bd04-e031684afdaa |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O |
| SMILES (Isomeric) | C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| InChI | InChI=1S/C22H20O10/c23-7-17-19(25)20(26)21(27)22(32-17)31-11-2-3-12-15(6-11)28-8-13(18(12)24)10-1-4-14-16(5-10)30-9-29-14/h1-6,8,17,19-23,25-27H,7,9H2/t17-,19-,20+,21-,22-/m1/s1 |
| InChI Key | GWACEFYEIOPAJV-MIUGBVLSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H20O10 |
| Molecular Weight | 444.40 g/mol |
| Exact Mass | 444.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 0.80 |
| 63347-43-3 |
| 7-beta-D-Glucosyloxy-psi-baptigenine |
| 4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-7-(beta-D-glucopyranosyloxy)- |
| 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| CHEMBL4765046 |
| DTXSID50979479 |
| CHEBI:169282 |
| AKOS040753817 |
| 3-(2H-1,3-Benzodioxol-5-yl)-4-oxo-4H-1-benzopyran-7-yl hexopyranoside |
| 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 | 99.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.84% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.98% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.13% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.73% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.99% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 91.20% | 95.78% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.68% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.44% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.26% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.08% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.78% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.09% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.57% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.40% | 95.93% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 84.39% | 88.48% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.06% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.79% | 99.15% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.46% | 95.53% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.02% | 100.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 80.74% | 90.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.70% | 96.09% |
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.
| Styphnolobium japonicum |
| Thermopsis alterniflora |
| Trifolium pratense |
| PubChem | 3085261 |
| LOTUS | LTS0120533 |
| wikiData | Q82965134 |