[3-Benzoyloxy-4,5-dihydroxy-6-[4-hydroxy-2,5-bis(hydroxymethyl)-3-[3-[3-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enoyloxy]oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
Internal ID | 28c96bc5-715c-4df8-afe1-c9ef8025a2b1 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | [3-benzoyloxy-4,5-dihydroxy-6-[4-hydroxy-2,5-bis(hydroxymethyl)-3-[3-[3-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enoyloxy]oxolan-2-yl]oxyoxan-2-yl]methyl benzoate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(C(OC3(CO)OC4C(C(C(C(O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)O)O)CO)O)OC)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(C(OC3(CO)OC4C(C(C(C(O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)O)O)CO)O)OC)O)O)O |
InChI | InChI=1S/C42H48O20/c1-21-30(46)32(48)34(50)40(56-21)57-25-15-13-22(17-26(25)54-2)14-16-29(45)59-37-31(47)27(18-43)61-42(37,20-44)62-41-35(51)33(49)36(60-39(53)24-11-7-4-8-12-24)28(58-41)19-55-38(52)23-9-5-3-6-10-23/h3-17,21,27-28,30-37,40-41,43-44,46-51H,18-20H2,1-2H3 |
InChI Key | MVWFADQKFNMFBG-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H48O20 |
Molecular Weight | 872.80 g/mol |
Exact Mass | 872.27389392 g/mol |
Topological Polar Surface Area (TPSA) | 296.00 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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.53% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 99.36% | 86.33% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.75% | 96.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.90% | 83.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.00% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.61% | 89.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.94% | 85.14% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.00% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.56% | 94.73% |
CHEMBL4208 | P20618 | Proteasome component C5 | 87.77% | 90.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.66% | 95.50% |
CHEMBL5028 | O14672 | ADAM10 | 87.02% | 97.50% |
CHEMBL2535 | P11166 | Glucose transporter | 85.52% | 98.75% |
CHEMBL2581 | P07339 | Cathepsin D | 85.18% | 98.95% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.99% | 95.83% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.95% | 97.33% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.65% | 91.07% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.45% | 97.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.17% | 97.14% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.74% | 91.19% |
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.
Polygala fallax |
PubChem | 162872404 |
LOTUS | LTS0175502 |
wikiData | Q105173384 |