5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-2-(hydroxymethyl)oxane-3,4-diol
Internal ID | 74a5e95d-3d20-4992-b803-0ca07b8ceffd |
Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
IUPAC Name | 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-2-(hydroxymethyl)oxane-3,4-diol |
SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)OC6C(C(CO6)(CO)O)O)OC |
SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC5C(C(C(C(O5)CO)O)O)OC6C(C(CO6)(CO)O)O)OC |
InChI | InChI=1S/C33H44O17/c1-41-18-5-14(6-19(42-2)23(18)36)26-16-10-46-27(17(16)11-45-26)15-7-20(43-3)28(21(8-15)44-4)49-31-29(25(38)24(37)22(9-34)48-31)50-32-30(39)33(40,12-35)13-47-32/h5-8,16-17,22,24-27,29-32,34-40H,9-13H2,1-4H3 |
InChI Key | BUBVKRMIMSPLND-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H44O17 |
Molecular Weight | 712.70 g/mol |
Exact Mass | 712.25784993 g/mol |
Topological Polar Surface Area (TPSA) | 234.00 Ų |
XlogP | -0.80 |
There are no found synonyms. |
![2D Structure of 5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-2-(hydroxymethyl)oxane-3,4-diol 2D Structure of 5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-2-(hydroxymethyl)oxane-3,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/11f4de90-8555-11ee-bd21-25063d3521b2.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 | 99.68% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.52% | 97.09% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.15% | 92.94% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.06% | 94.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 91.79% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.88% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.34% | 86.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.63% | 96.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.02% | 86.92% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.29% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.87% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 84.48% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.56% | 99.17% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.22% | 93.18% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.44% | 92.62% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.95% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.65% | 97.14% |
CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.64% | 85.49% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.57% | 90.00% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.27% | 89.44% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.16% | 92.98% |
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.
Albizia julibrissin |
PubChem | 72683305 |
LOTUS | LTS0172838 |
wikiData | Q104946011 |