L-Arabinose, 2-amino-4-((2-amino-1-oxopropyl)amino)-2,4-dideoxy-, (R)-
| Internal ID | 4c38fb46-2589-4da6-ad45-25d7419fd346 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | (2R)-2-amino-N-[(3S,4R,5R,6S)-5-amino-4,6-dihydroxyoxan-3-yl]propanamide |
| SMILES (Canonical) | CC(C(=O)NC1COC(C(C1O)N)O)N |
| SMILES (Isomeric) | C[C@H](C(=O)N[C@H]1CO[C@@H]([C@@H]([C@H]1O)N)O)N |
| InChI | InChI=1S/C8H17N3O4/c1-3(9)7(13)11-4-2-15-8(14)5(10)6(4)12/h3-6,8,12,14H,2,9-10H2,1H3,(H,11,13)/t3-,4+,5-,6+,8+/m1/s1 |
| InChI Key | XZCFXWQEALCPOV-VGNSZIIUSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C8H17N3O4 |
| Molecular Weight | 219.24 g/mol |
| Exact Mass | 219.12190603 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -3.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| (2R)-2-amino-N-[(3S,4R,5R,6S)-5-amino-4,6-dihydroxyoxan-3-yl]propanamide |
| (2R)-2-amino-N-((3S,4R,5R,6S)-5-amino-4,6-dihydroxyoxan-3-yl)propanamide |
| RefChem:176764 |
| 254-134-1 |
| 38819-28-2 |
| Prumycin |
| EINECS 254-134-1 |
| DTXSID70959612 |
| CHEBI:224120 |
| 2-Amino-4-[(2-amino-1-hydroxypropylidene)amino]-2,4-dideoxypentopyranose |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7669 | 76.69% |
| Caco-2 | - | 0.9471 | 94.71% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4251 | 42.51% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9530 | 95.30% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9657 | 96.57% |
| P-glycoprotein inhibitior | - | 0.9651 | 96.51% |
| P-glycoprotein substrate | - | 0.7717 | 77.17% |
| CYP3A4 substrate | - | 0.5430 | 54.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8027 | 80.27% |
| CYP3A4 inhibition | - | 0.9209 | 92.09% |
| CYP2C9 inhibition | - | 0.9557 | 95.57% |
| CYP2C19 inhibition | - | 0.9249 | 92.49% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.9249 | 92.49% |
| CYP2C8 inhibition | - | 0.9573 | 95.73% |
| CYP inhibitory promiscuity | - | 0.9791 | 97.91% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7704 | 77.04% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9979 | 99.79% |
| Skin irritation | - | 0.7861 | 78.61% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7525 | 75.25% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5137 | 51.37% |
| skin sensitisation | - | 0.8930 | 89.30% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5901 | 59.01% |
| Acute Oral Toxicity (c) | III | 0.5349 | 53.49% |
| Estrogen receptor binding | - | 0.6197 | 61.97% |
| Androgen receptor binding | - | 0.8626 | 86.26% |
| Thyroid receptor binding | + | 0.5140 | 51.40% |
| Glucocorticoid receptor binding | + | 0.5854 | 58.54% |
| Aromatase binding | - | 0.7676 | 76.76% |
| PPAR gamma | - | 0.6567 | 65.67% |
| Honey bee toxicity | - | 0.8801 | 88.01% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.9230 | 92.30% |
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 | 94.52% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.83% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.83% | 95.58% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.12% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.10% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.86% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.94% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.46% | 96.77% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.16% | 83.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.10% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.04% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.47% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.59% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.49% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.97% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.54% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.39% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 38098 |
| LOTUS | LTS0034371 |
| wikiData | Q76003115 |