(3S)-3-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Internal ID | 383f93b7-f5d0-4fc0-b906-398b8923d4f6 |
Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
IUPAC Name | (3S)-3-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
SMILES (Canonical) | C1C(C(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)O)C4=CC(=C(C=C4)O)O |
SMILES (Isomeric) | C1[C@@H](C(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC(=C(C=C4)O)O |
InChI | InChI=1S/C21H22O11/c22-6-15-18(27)19(28)20(29)21(32-15)31-9-4-13(25)16-14(5-9)30-7-10(17(16)26)8-1-2-11(23)12(24)3-8/h1-5,10,15,18-25,27-29H,6-7H2/t10-,15-,18-,19+,20-,21-/m1/s1 |
InChI Key | DABHDTCZDPRLPU-BCBDLALESA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H22O11 |
Molecular Weight | 450.40 g/mol |
Exact Mass | 450.11621151 g/mol |
Topological Polar Surface Area (TPSA) | 186.00 Ų |
XlogP | 0.40 |
There are no found synonyms. |
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 | 99.84% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.06% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.40% | 99.15% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.24% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.10% | 89.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.03% | 86.92% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 88.59% | 91.49% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.18% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.14% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.02% | 90.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 87.53% | 95.93% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.03% | 96.21% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.13% | 100.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.69% | 94.73% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.50% | 86.33% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.19% | 94.80% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.08% | 99.17% |
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.
Saracha punctata |
PubChem | 162986070 |
LOTUS | LTS0207979 |
wikiData | Q104973376 |