2,3-Dihydroxypropyl 1-hydroxy-4-methylpyrrole-2-carboxylate
| Internal ID | 72bf7d74-6606-4188-8369-1f0580a43a21 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives |
| IUPAC Name | 2,3-dihydroxypropyl 1-hydroxy-4-methylpyrrole-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H13NO5/c1-6-2-8(10(14)3-6)9(13)15-5-7(12)4-11/h2-3,7,11-12,14H,4-5H2,1H3 |
| InChI Key | SXYWLZJRRKWFOC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H13NO5 |
| Molecular Weight | 215.20 g/mol |
| Exact Mass | 215.07937252 g/mol |
| Topological Polar Surface Area (TPSA) | 91.90 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | -0.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9403 | 94.03% |
| Caco-2 | - | 0.6287 | 62.87% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6265 | 62.65% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9358 | 93.58% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7801 | 78.01% |
| P-glycoprotein inhibitior | - | 0.9772 | 97.72% |
| P-glycoprotein substrate | - | 0.9382 | 93.82% |
| CYP3A4 substrate | - | 0.5699 | 56.99% |
| CYP2C9 substrate | - | 0.7992 | 79.92% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.8861 | 88.61% |
| CYP2C9 inhibition | - | 0.7891 | 78.91% |
| CYP2C19 inhibition | - | 0.8334 | 83.34% |
| CYP2D6 inhibition | - | 0.8707 | 87.07% |
| CYP1A2 inhibition | - | 0.6407 | 64.07% |
| CYP2C8 inhibition | - | 0.9510 | 95.10% |
| CYP inhibitory promiscuity | - | 0.8784 | 87.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5358 | 53.58% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.6877 | 68.77% |
| Skin irritation | - | 0.7711 | 77.11% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7370 | 73.70% |
| Micronuclear | + | 0.6833 | 68.33% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8399 | 83.99% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8030 | 80.30% |
| Acute Oral Toxicity (c) | III | 0.6300 | 63.00% |
| Estrogen receptor binding | - | 0.6928 | 69.28% |
| Androgen receptor binding | - | 0.7573 | 75.73% |
| Thyroid receptor binding | - | 0.7321 | 73.21% |
| Glucocorticoid receptor binding | - | 0.6962 | 69.62% |
| Aromatase binding | - | 0.7583 | 75.83% |
| PPAR gamma | - | 0.6290 | 62.90% |
| Honey bee toxicity | - | 0.9156 | 91.56% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8350 | 83.50% |
| Fish aquatic toxicity | - | 0.7462 | 74.62% |
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 | 98.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.46% | 89.63% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.73% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.58% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.66% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.49% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.02% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.71% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.52% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14759620 |
| LOTUS | LTS0085818 |
| wikiData | Q105263420 |