Penitricin B
| Internal ID | cf06317b-d805-4c3f-a64e-e87b03fbcf55 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals |
| IUPAC Name | (E)-4-hydroxybut-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H6O2/c5-3-1-2-4-6/h1-3,6H,4H2/b2-1+ |
| InChI Key | FXCMZPXXCRHRNK-OWOJBTEDSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C4H6O2 |
| Molecular Weight | 86.09 g/mol |
| Exact Mass | 86.036779430 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.27 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Penitricin b |
| 4-Hydroxycrotonaldehyde |
| 18445-71-1 |
| 4-hydroxy-2-butenal |
| starbld0034236 |
| 2-Butenal, 4-hydroxy-, (E)- |
| DTXSID201346326 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.7911 | 79.11% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5511 | 55.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9511 | 95.11% |
| P-glycoprotein inhibitior | - | 0.9862 | 98.62% |
| P-glycoprotein substrate | - | 0.9913 | 99.13% |
| CYP3A4 substrate | - | 0.7549 | 75.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8611 | 86.11% |
| CYP3A4 inhibition | - | 0.9688 | 96.88% |
| CYP2C9 inhibition | - | 0.9531 | 95.31% |
| CYP2C19 inhibition | - | 0.9248 | 92.48% |
| CYP2D6 inhibition | - | 0.9672 | 96.72% |
| CYP1A2 inhibition | - | 0.7743 | 77.43% |
| CYP2C8 inhibition | - | 0.9903 | 99.03% |
| CYP inhibitory promiscuity | - | 0.9288 | 92.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5983 | 59.83% |
| Carcinogenicity (trinary) | Non-required | 0.7194 | 71.94% |
| Eye corrosion | + | 0.9953 | 99.53% |
| Eye irritation | + | 0.9700 | 97.00% |
| Skin irritation | + | 0.9365 | 93.65% |
| Skin corrosion | + | 0.9405 | 94.05% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7970 | 79.70% |
| Micronuclear | - | 0.7641 | 76.41% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5788 | 57.88% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5990 | 59.90% |
| Acute Oral Toxicity (c) | III | 0.4777 | 47.77% |
| Estrogen receptor binding | - | 0.9231 | 92.31% |
| Androgen receptor binding | - | 0.8550 | 85.50% |
| Thyroid receptor binding | - | 0.8710 | 87.10% |
| Glucocorticoid receptor binding | - | 0.8063 | 80.63% |
| Aromatase binding | - | 0.8520 | 85.20% |
| PPAR gamma | - | 0.8428 | 84.28% |
| Honey bee toxicity | - | 0.9396 | 93.96% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.7609 | 76.09% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.37% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6441134 |
| LOTUS | LTS0272369 |
| wikiData | Q105003837 |