[4-[6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1H-naphthalen-2-yl]phenyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Internal ID | 090cba71-0d12-44e1-b9b5-5c78a8475a90 |
Taxonomy | Benzenoids > Naphthalenes > Phenylnaphthalenes |
IUPAC Name | [4-[6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-4-oxo-1H-naphthalen-2-yl]phenyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2=CC=C(C=C2)C3=CC(=O)C4=C(C(=C(C=C4C3)OC)C5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O |
SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2=CC=C(C=C2)C3=CC(=O)C4=C(C(=C(C=C4C3)OC)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
InChI | InChI=1S/C40H44O18/c1-52-23-14-20-12-19(18-5-7-21(8-6-18)55-28(44)9-4-17-10-24(53-2)31(45)25(11-17)54-3)13-22(43)29(20)34(48)30(23)38-39(36(50)33(47)26(15-41)56-38)58-40-37(51)35(49)32(46)27(16-42)57-40/h4-11,13-14,26-27,32-33,35-42,45-51H,12,15-16H2,1-3H3/b9-4+/t26-,27-,32-,33-,35+,36+,37-,38+,39-,40+/m1/s1 |
InChI Key | ILBVZOLLNJGGNA-VGVAUQSOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H44O18 |
Molecular Weight | 812.80 g/mol |
Exact Mass | 812.25276455 g/mol |
Topological Polar Surface Area (TPSA) | 281.00 Ų |
XlogP | 0.90 |
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 | 99.78% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 97.85% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.86% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.74% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.12% | 95.56% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 94.48% | 97.53% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.36% | 96.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.13% | 97.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.93% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.50% | 94.45% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.98% | 86.92% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.92% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 87.80% | 90.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.63% | 92.62% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.46% | 92.94% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.31% | 85.14% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.74% | 95.89% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.77% | 90.71% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.58% | 95.93% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.96% | 94.33% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.79% | 97.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.45% | 94.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.29% | 96.21% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.91% | 91.71% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.45% | 100.00% |
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.
Eutrema salsugineum |
PubChem | 163188982 |
LOTUS | LTS0189030 |
wikiData | Q105115080 |