5,6,7,8-Tetrahydropyrrolizin-3-one
| Internal ID | d55bed94-1193-4713-b4e8-6e72781ec92a |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizines |
| IUPAC Name | 5,6,7,8-tetrahydropyrrolizin-3-one |
| SMILES (Canonical) | C1CC2C=CC(=O)N2C1 |
| SMILES (Isomeric) | C1CC2C=CC(=O)N2C1 |
| InChI | InChI=1S/C7H9NO/c9-7-4-3-6-2-1-5-8(6)7/h3-4,6H,1-2,5H2 |
| InChI Key | FVZBHZCORGROSI-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C7H9NO |
| Molecular Weight | 123.15 g/mol |
| Exact Mass | 123.068413911 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 113727-94-9 |
| Pyrrolam A |
| 3H-Pyrrolizin-3-one,5,6,7,7a-tetrahydro-(9CI) |
| SCHEMBL4637445 |
| 5,6,7,7a-tetrahydro-3h-pyrrolizin-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8658 | 86.58% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.3798 | 37.98% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9607 | 96.07% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5086 | 50.86% |
| BSEP inhibitior | - | 0.9190 | 91.90% |
| P-glycoprotein inhibitior | - | 0.9911 | 99.11% |
| P-glycoprotein substrate | - | 0.9238 | 92.38% |
| CYP3A4 substrate | - | 0.6423 | 64.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.9763 | 97.63% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.7568 | 75.68% |
| CYP2D6 inhibition | - | 0.8900 | 89.00% |
| CYP1A2 inhibition | - | 0.5912 | 59.12% |
| CYP2C8 inhibition | - | 0.9912 | 99.12% |
| CYP inhibitory promiscuity | - | 0.8062 | 80.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4740 | 47.40% |
| Eye corrosion | + | 0.4744 | 47.44% |
| Eye irritation | + | 0.9632 | 96.32% |
| Skin irritation | - | 0.6464 | 64.64% |
| Skin corrosion | - | 0.8292 | 82.92% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8506 | 85.06% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8990 | 89.90% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5890 | 58.90% |
| Nephrotoxicity | + | 0.5306 | 53.06% |
| Acute Oral Toxicity (c) | II | 0.5067 | 50.67% |
| Estrogen receptor binding | - | 0.9307 | 93.07% |
| Androgen receptor binding | - | 0.7785 | 77.85% |
| Thyroid receptor binding | - | 0.8521 | 85.21% |
| Glucocorticoid receptor binding | - | 0.7269 | 72.69% |
| Aromatase binding | - | 0.8638 | 86.38% |
| PPAR gamma | - | 0.8737 | 87.37% |
| Honey bee toxicity | - | 0.9372 | 93.72% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8381 | 83.81% |
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 | 92.18% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.20% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.82% | 95.56% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 88.47% | 91.76% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.84% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.78% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.43% | 97.25% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.59% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.77% | 97.09% |
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 | 16747700 |
| LOTUS | LTS0260279 |
| wikiData | Q105003044 |