(2S)-4-[2-[(2S)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Internal ID | 6d1ecd83-11be-4e3e-9f64-594765241886 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | (2S)-4-[2-[(2S)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
SMILES (Canonical) | C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O)O)C(=O)O)C(=O)O)C(=O)O |
SMILES (Isomeric) | C1[C@H](N=C(C=C1C=CN2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\C5=CC=C(C=C5)O)O)O)O)O)C(=O)O)C(=O)O)C(=O)O |
InChI | InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,36-37,39-41H,10-11,14H2,(H,42,43)(H,44,45)(H,46,47)/b6-3-,8-7?/t20-,22-,25+,27+,28-,29+,33+/m0/s1 |
InChI Key | YGLDJHLOOPYMED-UTKCNSECSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H32N2O15 |
Molecular Weight | 696.60 g/mol |
Exact Mass | 696.18026832 g/mol |
Topological Polar Surface Area (TPSA) | 273.00 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 |
---|---|---|---|---|
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.65% | 86.33% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.50% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.61% | 99.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.18% | 89.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.06% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.76% | 95.89% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.86% | 96.00% |
CHEMBL2581 | P07339 | Cathepsin D | 87.78% | 98.95% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.40% | 95.78% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.44% | 94.45% |
CHEMBL3891 | P07384 | Calpain 1 | 86.16% | 93.04% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.63% | 99.23% |
CHEMBL3194 | P02766 | Transthyretin | 85.05% | 90.71% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.31% | 97.36% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.17% | 90.71% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.60% | 95.93% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.53% | 89.62% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.47% | 80.78% |
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.
Basella alba |
PubChem | 163189498 |
LOTUS | LTS0050211 |
wikiData | Q105348135 |