Echoside E
| Internal ID | 317268af-d8a7-4013-9639-0ab3282317e9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-hydroxy-3-methyl-2-oxo-4,7-diphenyl-1,3-benzothiazol-5-yl)oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | CN1C2=C(C(=C(C(=C2SC1=O)C3=CC=CC=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C5=CC=CC=C5 |
| SMILES (Isomeric) | CN1C2=C(C(=C(C(=C2SC1=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5=CC=CC=C5 |
| InChI | InChI=1S/C26H23NO9S/c1-27-16-14(12-8-4-2-5-9-12)21(35-25-20(31)18(29)19(30)22(36-25)24(32)33)17(28)15(23(16)37-26(27)34)13-10-6-3-7-11-13/h2-11,18-20,22,25,28-31H,1H3,(H,32,33)/t18-,19-,20+,22-,25+/m0/s1 |
| InChI Key | IHUHIFKVCBIAMM-QDSRYJPQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H23NO9S |
| Molecular Weight | 525.50 g/mol |
| Exact Mass | 525.10935248 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 2.80 |
| CHEMBL3120851 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.47% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.23% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.05% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.74% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.27% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.06% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.74% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.81% | 95.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.09% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.58% | 99.15% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 82.76% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.58% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.40% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.13% | 87.67% |
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.
| Fouquieria diguetii |
| Genipa americana |
| PubChem | 76314408 |
| LOTUS | LTS0047262 |
| wikiData | Q104986629 |