2-[[(E)-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-enoyl]amino]acetic acid
| Internal ID | 222cdf52-8cdf-43d0-9871-018e4d4fca02 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 2-[[(E)-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-enoyl]amino]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)/b8-6+ |
| InChI Key | VBBNZRFTJQHBFV-SOFGYWHQSA-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 |
| Atomic LogP (AlogP) | -5.49 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 2-[[(E)-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-enoyl]amino]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/17f40ae0-873c-11ee-8691-31aa8da249ea.jpg "2D Structure of 2-[[(E)-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-enoyl]amino]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5259 | 52.59% |
| Caco-2 | - | 0.8715 | 87.15% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.3901 | 39.01% |
| OATP2B1 inhibitior | - | 0.5615 | 56.15% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8524 | 85.24% |
| P-glycoprotein inhibitior | + | 0.7260 | 72.60% |
| P-glycoprotein substrate | + | 0.7752 | 77.52% |
| CYP3A4 substrate | + | 0.7001 | 70.01% |
| CYP2C9 substrate | - | 0.5990 | 59.90% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.8613 | 86.13% |
| CYP2C9 inhibition | - | 0.7491 | 74.91% |
| CYP2C19 inhibition | - | 0.7734 | 77.34% |
| CYP2D6 inhibition | - | 0.8484 | 84.84% |
| CYP1A2 inhibition | - | 0.8838 | 88.38% |
| CYP2C8 inhibition | + | 0.6962 | 69.62% |
| CYP inhibitory promiscuity | - | 0.8824 | 88.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Danger | 0.4168 | 41.68% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.7949 | 79.49% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6632 | 66.32% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8718 | 87.18% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9033 | 90.33% |
| Acute Oral Toxicity (c) | III | 0.6795 | 67.95% |
| Estrogen receptor binding | + | 0.7870 | 78.70% |
| Androgen receptor binding | + | 0.7493 | 74.93% |
| Thyroid receptor binding | + | 0.5771 | 57.71% |
| Glucocorticoid receptor binding | + | 0.6294 | 62.94% |
| Aromatase binding | + | 0.5612 | 56.12% |
| PPAR gamma | + | 0.7097 | 70.97% |
| Honey bee toxicity | - | 0.7048 | 70.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.4142 | 41.42% |
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.
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| There are no matching plants. |
| PubChem | 23652688 |
| LOTUS | LTS0095863 |
| wikiData | Q105283146 |