Calcaride E
| Internal ID | 4af7693f-9aca-4055-a2a6-490f54919b01 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | (3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(2R)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]benzoyl]oxybutanoyl]oxypropyl]-6-hydroxy-4-methoxybenzoyl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H42O15/c1-16(34)7-28(40)45-17(2)8-21-12-23(35)14-25(36)30(21)32(42)48-20(5)11-29(41)46-18(3)9-22-13-24(44-6)15-26(37)31(22)33(43)47-19(4)10-27(38)39/h12-20,34-37H,7-11H2,1-6H3,(H,38,39)/t16-,17-,18-,19-,20-/m1/s1 |
| InChI Key | CMDJCHRKKBHENM-LASHMREHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H42O15 |
| Molecular Weight | 678.70 g/mol |
| Exact Mass | 678.25237063 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 4.50 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.30% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.37% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.53% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.41% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.87% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.25% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.80% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.16% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.95% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.32% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.53% | 95.17% |
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.
| There are no matching plants. |
| PubChem | 139585231 |
| LOTUS | LTS0093730 |
| wikiData | Q77386380 |