(2S)-4-[(E)-2-[(2S)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
Internal ID | ec41f590-54dd-49a7-a3be-337fdee9ab86 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | (2S)-4-[(E)-2-[(2S)-2-carboxy-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid |
SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C=C4CC(N(C4=C3)C=CC5=CC(=NC(C5)C(=O)O)C(=O)O)C(=O)O)O)O)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C[C@H](N(C4=C3)/C=C/C5=CC(=N[C@@H](C5)C(=O)O)C(=O)O)C(=O)O)O)O)O)O)O |
InChI | InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,37-38,40-42H,9,11,14H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b5-3+,7-6+/t19-,21-,26+,28+,29-,30+,34+/m0/s1 |
InChI Key | PXNIAEJRBLDIMX-KTIVJGJCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H34N2O16 |
Molecular Weight | 726.60 g/mol |
Exact Mass | 726.19083300 g/mol |
Topological Polar Surface Area (TPSA) | 283.00 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 | 98.58% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.13% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.90% | 91.11% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.16% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.71% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.48% | 89.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.13% | 99.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.45% | 95.89% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.10% | 97.36% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.27% | 94.45% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.17% | 99.23% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.15% | 80.78% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.13% | 89.62% |
CHEMBL2581 | P07339 | Cathepsin D | 86.11% | 98.95% |
CHEMBL3438 | Q05513 | Protein kinase C zeta | 85.43% | 88.48% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.31% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 83.00% | 97.50% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.75% | 95.50% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.24% | 96.90% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.02% | 90.71% |
CHEMBL2535 | P11166 | Glucose transporter | 81.20% | 98.75% |
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 | 101105498 |
LOTUS | LTS0172617 |
wikiData | Q104375804 |