3-propylidene-Delta1-pyrroline-5-carboxylic acid
| Internal ID | fc9ab677-bddc-410a-a96b-9839ac2bcf70 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 4-propylidene-2,3-dihydropyrrole-2-carboxylic acid |
| SMILES (Canonical) | CCC=C1CC(N=C1)C(=O)O |
| SMILES (Isomeric) | CCC=C1CC(N=C1)C(=O)O |
| InChI | InChI=1S/C8H11NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h3,5,7H,2,4H2,1H3,(H,10,11) |
| InChI Key | KTLGOFUVPVQNON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H11NO2 |
| Molecular Weight | 153.18 g/mol |
| Exact Mass | 153.078978594 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 3-propylidene-Delta1-pyrroline-5-carboxylic acid |
| 3-propylidene-Delta1- pyrroline-5-carboxylic acid |
| 4-propylidene-2,3-dihydropyrrole-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.5751 | 57.51% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4614 | 46.14% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8144 | 81.44% |
| P-glycoprotein inhibitior | - | 0.9915 | 99.15% |
| P-glycoprotein substrate | - | 0.9570 | 95.70% |
| CYP3A4 substrate | - | 0.6575 | 65.75% |
| CYP2C9 substrate | + | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.8981 | 89.81% |
| CYP3A4 inhibition | - | 0.9275 | 92.75% |
| CYP2C9 inhibition | - | 0.7464 | 74.64% |
| CYP2C19 inhibition | - | 0.8465 | 84.65% |
| CYP2D6 inhibition | - | 0.8856 | 88.56% |
| CYP1A2 inhibition | - | 0.6501 | 65.01% |
| CYP2C8 inhibition | - | 0.9148 | 91.48% |
| CYP inhibitory promiscuity | - | 0.8118 | 81.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5346 | 53.46% |
| Eye corrosion | - | 0.8796 | 87.96% |
| Eye irritation | + | 0.6432 | 64.32% |
| Skin irritation | - | 0.5584 | 55.84% |
| Skin corrosion | - | 0.6246 | 62.46% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7133 | 71.33% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.6562 | 65.62% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7864 | 78.64% |
| Acute Oral Toxicity (c) | III | 0.7383 | 73.83% |
| Estrogen receptor binding | - | 0.9495 | 94.95% |
| Androgen receptor binding | - | 0.8128 | 81.28% |
| Thyroid receptor binding | - | 0.8767 | 87.67% |
| Glucocorticoid receptor binding | - | 0.8368 | 83.68% |
| Aromatase binding | - | 0.8728 | 87.28% |
| PPAR gamma | - | 0.5780 | 57.80% |
| Honey bee toxicity | - | 0.9804 | 98.04% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.3972 | 39.72% |
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 | 97.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.91% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.45% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.17% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.46% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.67% | 99.17% |
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 | 197546 |
| LOTUS | LTS0158805 |
| wikiData | Q77560908 |