(2S,3R,4S,5S,6R)-2-[4-[(2R)-3-hydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 95ce6bd2-64a4-4d4e-86f1-5cc444935f13 |
Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
IUPAC Name | (2S,3R,4S,5S,6R)-2-[4-[(2R)-3-hydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | COC1=C(C=CC(=C1)CC(CO)OC2=C(C=C(C=C2)CCCO)O)OC3C(C(C(C(O3)CO)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)C[C@H](CO)OC2=C(C=C(C=C2)CCCO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
InChI | InChI=1S/C25H34O11/c1-33-20-11-15(5-7-19(20)35-25-24(32)23(31)22(30)21(13-28)36-25)9-16(12-27)34-18-6-4-14(3-2-8-26)10-17(18)29/h4-7,10-11,16,21-32H,2-3,8-9,12-13H2,1H3/t16-,21-,22-,23+,24-,25-/m1/s1 |
InChI Key | ZADDUYVTWHXGBV-SBOHWPTNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H34O11 |
Molecular Weight | 510.50 g/mol |
Exact Mass | 510.21011190 g/mol |
Topological Polar Surface Area (TPSA) | 179.00 Ų |
XlogP | -0.20 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.94% | 99.17% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 94.72% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.82% | 86.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.22% | 86.92% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.98% | 94.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.85% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.58% | 95.89% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 88.48% | 90.20% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.39% | 95.89% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.41% | 94.73% |
CHEMBL2535 | P11166 | Glucose transporter | 82.83% | 98.75% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.83% | 96.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.93% | 92.94% |
CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.08% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.84% | 89.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.77% | 92.62% |
CHEMBL3194 | P02766 | Transthyretin | 80.77% | 90.71% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.32% | 95.50% |
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.
Picea glauca |
PubChem | 162931558 |
LOTUS | LTS0076558 |
wikiData | Q105369792 |