Surugapyrrole A
| Internal ID | dd7121d8-9ad5-411a-b9a1-c7bab9f1719a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | 3-[(1-hydroxy-4-methylpyrrole-2-carbonyl)amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12N2O4/c1-6-4-7(11(15)5-6)9(14)10-3-2-8(12)13/h4-5,15H,2-3H2,1H3,(H,10,14)(H,12,13) |
| InChI Key | FOPVYEUKBVIKFE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H12N2O4 |
| Molecular Weight | 212.20 g/mol |
| Exact Mass | 212.07970687 g/mol |
| Topological Polar Surface Area (TPSA) | 91.60 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| N-[(1-hydroxy-4-methyl-1H-pyrrol-2-yl)carbonyl]-beta-alanine |
| 3-{[(1-hydroxy-4-methyl-1H-pyrrol-2-yl)carbonyl]amino}propanoic acid |
| CHEBI:66534 |
| DTXSID701198881 |
| Q27135143 |
| 1178873-32-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8494 | 84.94% |
| Caco-2 | + | 0.7081 | 70.81% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6893 | 68.93% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.9182 | 91.82% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8362 | 83.62% |
| BSEP inhibitior | - | 0.9012 | 90.12% |
| P-glycoprotein inhibitior | - | 0.9850 | 98.50% |
| P-glycoprotein substrate | - | 0.7244 | 72.44% |
| CYP3A4 substrate | - | 0.6235 | 62.35% |
| CYP2C9 substrate | - | 0.7941 | 79.41% |
| CYP2D6 substrate | - | 0.9114 | 91.14% |
| CYP3A4 inhibition | - | 0.9088 | 90.88% |
| CYP2C9 inhibition | - | 0.8311 | 83.11% |
| CYP2C19 inhibition | - | 0.8298 | 82.98% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.8413 | 84.13% |
| CYP2C8 inhibition | - | 0.9459 | 94.59% |
| CYP inhibitory promiscuity | - | 0.9497 | 94.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.5748 | 57.48% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | + | 0.6413 | 64.13% |
| Skin irritation | - | 0.7745 | 77.45% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8191 | 81.91% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6658 | 66.58% |
| skin sensitisation | - | 0.8673 | 86.73% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8421 | 84.21% |
| Acute Oral Toxicity (c) | III | 0.6408 | 64.08% |
| Estrogen receptor binding | - | 0.8631 | 86.31% |
| Androgen receptor binding | - | 0.8137 | 81.37% |
| Thyroid receptor binding | - | 0.7136 | 71.36% |
| Glucocorticoid receptor binding | - | 0.7615 | 76.15% |
| Aromatase binding | - | 0.7902 | 79.02% |
| PPAR gamma | - | 0.6903 | 69.03% |
| Honey bee toxicity | - | 0.9658 | 96.58% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.7871 | 78.71% |
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 | 97.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.25% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.24% | 87.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.45% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.61% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.44% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.55% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.38% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.07% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70678746 |
| LOTUS | LTS0027390 |
| wikiData | Q27135143 |