(3R)-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
Internal ID | e2e8139d-93d7-4742-8a1e-99252d0e60d6 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | (3R)-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one |
SMILES (Canonical) | C1C(OC(=O)C2=C1C=CC=C2OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O |
SMILES (Isomeric) | C1[C@@H](OC(=O)C2=C1C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O |
InChI | InChI=1S/C21H22O9/c22-9-15-17(24)18(25)19(26)21(30-15)29-13-3-1-2-11-8-14(28-20(27)16(11)13)10-4-6-12(23)7-5-10/h1-7,14-15,17-19,21-26H,8-9H2/t14-,15-,17-,18+,19-,21-/m1/s1 |
InChI Key | IKTPWMTZNXOEIV-IHGRRFEYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H22O9 |
Molecular Weight | 418.40 g/mol |
Exact Mass | 418.12638228 g/mol |
Topological Polar Surface Area (TPSA) | 146.00 Ų |
XlogP | 0.80 |
There are no found synonyms. |
![2D Structure of (3R)-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one 2D Structure of (3R)-3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/fb350790-859e-11ee-8ccd-c7fe3b0d3137.jpg)
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 | 98.01% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.81% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.97% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.78% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.53% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.39% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.23% | 95.89% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.87% | 99.23% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.46% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.16% | 99.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.88% | 94.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.04% | 96.21% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.00% | 100.00% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.19% | 85.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.06% | 85.14% |
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.
Hydrangea macrophylla |
Scorzonera psychrophila |
PubChem | 92852621 |
LOTUS | LTS0154548 |
wikiData | Q105114925 |