5-[3-[4-[3-[4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid
Internal ID | 71e0d00a-3933-4817-a950-56f51debbc9a |
Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
IUPAC Name | 5-[3-[4-[3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxybenzoic acid |
SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OC3C(C(COC3OC4=CC(=C(C=C4)O)C(=O)O)O)O)O)OC(CO)C(C5=CC(=C(C=C5)O)OC)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OC3C(C(COC3OC4=CC(=C(C=C4)O)C(=O)O)O)O)O)OC(CO)C(C5=CC(=C(C=C5)O)OC)O |
InChI | InChI=1S/C37H42O19/c1-49-26-12-19(5-7-23(26)40)30(43)28(14-38)55-25-9-3-18(11-27(25)50-2)4-10-29(42)52-16-37(48)17-53-36(33(37)45)56-32-31(44)24(41)15-51-35(32)54-20-6-8-22(39)21(13-20)34(46)47/h3-13,24,28,30-33,35-36,38-41,43-45,48H,14-17H2,1-2H3,(H,46,47) |
InChI Key | DQUIAEQXPXEISI-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H42O19 |
Molecular Weight | 790.70 g/mol |
Exact Mass | 790.23202911 g/mol |
Topological Polar Surface Area (TPSA) | 290.00 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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.79% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.95% | 86.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.87% | 96.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.64% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.64% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.71% | 89.00% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.25% | 89.62% |
CHEMBL4208 | P20618 | Proteasome component C5 | 92.42% | 90.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.35% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.91% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 89.94% | 98.95% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.23% | 99.15% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.70% | 99.17% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.29% | 90.71% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.48% | 92.94% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.10% | 85.14% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.46% | 94.33% |
CHEMBL3194 | P02766 | Transthyretin | 83.82% | 90.71% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.56% | 97.14% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.09% | 91.19% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.37% | 94.42% |
CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.32% | 100.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.81% | 92.62% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.96% | 95.50% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.28% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 80.21% | 97.50% |
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.
Medicago truncatula |
PubChem | 163048432 |
LOTUS | LTS0144070 |
wikiData | Q104987159 |