Purpuroine A
| Internal ID | a75b8680-4b9d-480b-9861-94b9a31addbb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids |
| IUPAC Name | (2R)-4-(2,4,6-tribromophenoxy)-2-(trimethylazaniumyl)butanoate |
| SMILES (Canonical) | C[N+](C)(C)C(CCOC1=C(C=C(C=C1Br)Br)Br)C(=O)[O-] |
| SMILES (Isomeric) | C[N+](C)(C)[C@H](CCOC1=C(C=C(C=C1Br)Br)Br)C(=O)[O-] |
| InChI | InChI=1S/C13H16Br3NO3/c1-17(2,3)11(13(18)19)4-5-20-12-9(15)6-8(14)7-10(12)16/h6-7,11H,4-5H2,1-3H3/t11-/m1/s1 |
| InChI Key | PKQKGGKFHVXXND-LLVKDONJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H16Br3NO3 |
| Molecular Weight | 473.98 g/mol |
| Exact Mass | 472.86598 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| CHEMBL2204065 |
| BDBM50486143 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6029 | 60.29% |
| Caco-2 | - | 0.5978 | 59.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7047 | 70.47% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7539 | 75.39% |
| P-glycoprotein inhibitior | - | 0.9397 | 93.97% |
| P-glycoprotein substrate | - | 0.8964 | 89.64% |
| CYP3A4 substrate | - | 0.5427 | 54.27% |
| CYP2C9 substrate | - | 0.5983 | 59.83% |
| CYP2D6 substrate | - | 0.8016 | 80.16% |
| CYP3A4 inhibition | - | 0.9160 | 91.60% |
| CYP2C9 inhibition | - | 0.8460 | 84.60% |
| CYP2C19 inhibition | - | 0.7530 | 75.30% |
| CYP2D6 inhibition | - | 0.6928 | 69.28% |
| CYP1A2 inhibition | + | 0.6222 | 62.22% |
| CYP2C8 inhibition | - | 0.8441 | 84.41% |
| CYP inhibitory promiscuity | - | 0.7508 | 75.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6648 | 66.48% |
| Carcinogenicity (trinary) | Non-required | 0.5723 | 57.23% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.6594 | 65.94% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6826 | 68.26% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5090 | 50.90% |
| skin sensitisation | - | 0.8280 | 82.80% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8005 | 80.05% |
| Acute Oral Toxicity (c) | III | 0.5454 | 54.54% |
| Estrogen receptor binding | + | 0.8132 | 81.32% |
| Androgen receptor binding | + | 0.5610 | 56.10% |
| Thyroid receptor binding | + | 0.5236 | 52.36% |
| Glucocorticoid receptor binding | - | 0.4644 | 46.44% |
| Aromatase binding | - | 0.5873 | 58.73% |
| PPAR gamma | - | 0.5069 | 50.69% |
| Honey bee toxicity | - | 0.9242 | 92.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5102 | 51.02% |
| Fish aquatic toxicity | + | 0.8889 | 88.89% |
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 | 96.79% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.34% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.65% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.33% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.27% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.06% | 94.73% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 85.76% | 80.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.73% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.80% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.74% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.74% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71450398 |
| LOTUS | LTS0206117 |
| wikiData | Q105210567 |