(2S,3R,4S,5S,6R)-2-[4-[(1R,2S)-1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | cf3244f0-ba7e-46d0-8797-270a4bfe35bd |
Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
IUPAC Name | (2S,3R,4S,5S,6R)-2-[4-[(1R,2S)-1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2)CCCO)O)O)OC3C(C(C(C(O3)CO)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)[C@H]([C@H](CO)OC2=C(C=C(C=C2)CCCO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
InChI | InChI=1S/C25H34O12/c1-34-18-10-14(5-7-17(18)36-25-24(33)23(32)22(31)20(12-28)37-25)21(30)19(11-27)35-16-6-4-13(3-2-8-26)9-15(16)29/h4-7,9-10,19-33H,2-3,8,11-12H2,1H3/t19-,20+,21+,22+,23-,24+,25+/m0/s1 |
InChI Key | RWJNOPLVEMMIFF-VQCHMSJISA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H34O12 |
Molecular Weight | 526.50 g/mol |
Exact Mass | 526.20502652 g/mol |
Topological Polar Surface Area (TPSA) | 199.00 Ų |
XlogP | -0.50 |
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 | 99.37% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 98.06% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.48% | 85.14% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.28% | 99.17% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.77% | 86.92% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.08% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.43% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.49% | 95.89% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.94% | 96.00% |
CHEMBL1255126 | O15151 | Protein Mdm4 | 84.94% | 90.20% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.04% | 94.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.93% | 90.00% |
CHEMBL2535 | P11166 | Glucose transporter | 83.73% | 98.75% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.22% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.01% | 89.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.55% | 94.73% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.66% | 95.56% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.61% | 90.71% |
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 | 162952251 |
LOTUS | LTS0151809 |
wikiData | Q105246539 |