(2S,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 7f5fae67-915b-4416-928b-b2e1f6826f28 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | (2S,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC=C(C=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC=C(C=C4)O)O)O)O)O)O |
| InChI | InChI=1S/C21H20O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-9,17-19,21,25-27H,1H3,(H2-,22,23,24)/p+1/t9-,17-,18+,19-,21-/m0/s1 |
| InChI Key | RFOBAKWGJRIIMU-TUJYBLGZSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21O9+ |
| Molecular Weight | 417.40 g/mol |
| Exact Mass | 417.11855724 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2s3s4r5r6s-2-57-dihydroxy-2-4-hydroxyphenylchromenylium-3-yloxy-6-methyloxane-345-triol.jpg "2D Structure of (2S,3S,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-methyloxane-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.80% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.39% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.50% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.59% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.18% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.76% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 92.02% | 95.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.24% | 98.35% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.20% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.33% | 99.15% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.20% | 97.36% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.35% | 97.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.13% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.85% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.82% | 91.71% |
| CHEMBL3194 | P02766 | Transthyretin | 83.22% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.07% | 94.73% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 80.39% | 89.32% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.13% | 94.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.11% | 93.10% |
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.
| Anthemis aciphylla |
| Chamaecyparis formosensis |
| Chamaecyparis obtusa |
| Eucalyptus globulus |
| Millettia zechiana |
| Persicaria minor |
| PubChem | 154497169 |
| LOTUS | LTS0203233 |
| wikiData | Q105143152 |