CID 21776885
| Internal ID | e3946754-107b-4375-85d9-5674ac319f15 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | (3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(2R)-2-hydroxypropyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34O13/c1-13(29)5-17-9-19(30)11-21(32)25(17)27(37)41-16(4)8-24(36)39-14(2)6-18-10-20(31)12-22(33)26(18)28(38)40-15(3)7-23(34)35/h9-16,29-33H,5-8H2,1-4H3,(H,34,35)/t13-,14-,15-,16-/m1/s1 |
| InChI Key | BXRYQSJVKZGYMP-KLHDSHLOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H34O13 |
| Molecular Weight | 578.60 g/mol |
| Exact Mass | 578.19994113 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 3.90 |
| CHEBI:200434 |
| (3R)-3-[2-[(2R)-2-[(3R)-3-[2,4-dihydroxy-6-[(2R)-2-hydroxypropyl]benzoyl]oxybutanoyl]oxypropyl]-4,6-dihydroxybenzoyl]oxybutanoic acid |
| 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 | 98.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.77% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.88% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.88% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.86% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.41% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.79% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.30% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.09% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.47% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.28% | 95.56% |
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 | 21776885 |
| LOTUS | LTS0069533 |
| wikiData | Q77278759 |