2-[3-[[3-[4-[[2-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoylamino]acetic acid
| Internal ID | c9034afd-abd5-4025-b57d-94e625c3f67a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-[3-[[3-[4-[[2-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoylamino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H36N6O17/c1-51-23-22(46)29(37-9-7-17(40)36-31(37)50)53-24(23)25(26(32)47)54-30-20(44)14(38)10-15(52-30)27(48)35-13-4-2-12(3-5-13)19(43)21(45)28(49)33-8-6-16(39)34-11-18(41)42/h2-10,14,19-25,29-30,38,43-46H,11H2,1H3,(H2,32,47)(H,33,49)(H,34,39)(H,35,48)(H,41,42)(H,36,40,50) |
| InChI Key | VBBNZRFTJQHBFV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H36N6O17 |
| Molecular Weight | 764.60 g/mol |
| Exact Mass | 764.21369370 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | -5.30 |
| There are no found synonyms. |
![2D Structure of 2-[3-[[3-[4-[[2-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoylamino]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/902913c0-8623-11ee-84fc-ffbdafe318ee.jpg "2D Structure of 2-[3-[[3-[4-[[2-[2-amino-1-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carbonyl]amino]phenyl]-2,3-dihydroxypropanoyl]amino]prop-2-enoylamino]acetic 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.19% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.06% | 85.14% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 96.01% | 87.16% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 95.54% | 91.83% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.63% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.77% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.57% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.36% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 91.14% | 94.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.62% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.90% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.68% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.49% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.79% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 85.80% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.46% | 98.95% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 85.40% | 88.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.20% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.22% | 96.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.96% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.88% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.68% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.30% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.22% | 100.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.20% | 80.71% |
| CHEMBL5028 | O14672 | ADAM10 | 82.03% | 97.50% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.12% | 91.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.04% | 91.19% |
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 | 162976112 |
| LOTUS | LTS0137472 |
| wikiData | Q104199182 |