3H-Pyrrolizin-3-one, hexahydro-7a-hydroxy-
| Internal ID | 85b7820b-513b-4b4a-924a-3c42c72d65db |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines > Pyrrolizidinones |
| IUPAC Name | 8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H11NO2/c9-6-2-4-7(10)3-1-5-8(6)7/h10H,1-5H2 |
| InChI Key | DKMSCRGCFRXPEL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H11NO2 |
| Molecular Weight | 141.17 g/mol |
| Exact Mass | 141.078978594 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 104885-96-3 |
| 8-hydroxy-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one |
| SCHEMBL16431636 |
| DTXSID30461847 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.7391 | 73.91% |
| Blood Brain Barrier | + | 0.9379 | 93.79% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5796 | 57.96% |
| OATP2B1 inhibitior | - | 0.8414 | 84.14% |
| OATP1B1 inhibitior | + | 0.9750 | 97.50% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8973 | 89.73% |
| P-glycoprotein inhibitior | - | 0.9900 | 99.00% |
| P-glycoprotein substrate | - | 0.9728 | 97.28% |
| CYP3A4 substrate | - | 0.6117 | 61.17% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8060 | 80.60% |
| CYP3A4 inhibition | - | 0.9823 | 98.23% |
| CYP2C9 inhibition | - | 0.9302 | 93.02% |
| CYP2C19 inhibition | - | 0.9191 | 91.91% |
| CYP2D6 inhibition | - | 0.8965 | 89.65% |
| CYP1A2 inhibition | - | 0.8713 | 87.13% |
| CYP2C8 inhibition | - | 0.9964 | 99.64% |
| CYP inhibitory promiscuity | - | 0.9633 | 96.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5456 | 54.56% |
| Eye corrosion | - | 0.9568 | 95.68% |
| Eye irritation | + | 0.9743 | 97.43% |
| Skin irritation | - | 0.7521 | 75.21% |
| Skin corrosion | - | 0.8449 | 84.49% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7605 | 76.05% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7305 | 73.05% |
| skin sensitisation | - | 0.9179 | 91.79% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5525 | 55.25% |
| Acute Oral Toxicity (c) | III | 0.5705 | 57.05% |
| Estrogen receptor binding | - | 0.9656 | 96.56% |
| Androgen receptor binding | - | 0.6964 | 69.64% |
| Thyroid receptor binding | - | 0.8786 | 87.86% |
| Glucocorticoid receptor binding | - | 0.8808 | 88.08% |
| Aromatase binding | - | 0.7562 | 75.62% |
| PPAR gamma | - | 0.8486 | 84.86% |
| Honey bee toxicity | - | 0.9533 | 95.33% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.9651 | 96.51% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.32% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.05% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.55% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.74% | 93.04% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.92% | 93.40% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.84% | 99.29% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.51% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.47% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11309562 |
| LOTUS | LTS0270858 |
| wikiData | Q82286281 |