Pyreudione C
| Internal ID | 6a4a5d65-6a3c-44e0-ac40-76dcd0f17a11 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines > Pyrrolizidinones |
| IUPAC Name | (2Z,8S)-2-[(E)-1-hydroxydec-2-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione |
| SMILES (Canonical) | CCCCCCCC=CC(=C1C(=O)C2CCCN2C1=O)O |
| SMILES (Isomeric) | CCCCCCC/C=C/C(=C/1\C(=O)[C@@H]2CCCN2C1=O)/O |
| InChI | InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-11-14(19)15-16(20)13-10-9-12-18(13)17(15)21/h8,11,13,19H,2-7,9-10,12H2,1H3/b11-8+,15-14-/t13-/m0/s1 |
| InChI Key | QPGUMJSECSFGCC-GKVFCNOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25NO3 |
| Molecular Weight | 291.40 g/mol |
| Exact Mass | 291.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 57.60 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| (2Z,8S)-2-[(E)-1-hydroxydec-2-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione |
| (2Z,8S)-2-((E)-1-hydroxydec-2-enylidene)-5,6,7,8-tetrahydropyrrolizine-1,3-dione |
| RefChem:177541 |
| CHEBI:219389 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | + | 0.6578 | 65.78% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6379 | 63.79% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.8497 | 84.97% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7143 | 71.43% |
| P-glycoprotein inhibitior | - | 0.9194 | 91.94% |
| P-glycoprotein substrate | - | 0.7427 | 74.27% |
| CYP3A4 substrate | + | 0.5078 | 50.78% |
| CYP2C9 substrate | - | 0.8099 | 80.99% |
| CYP2D6 substrate | - | 0.8912 | 89.12% |
| CYP3A4 inhibition | - | 0.9549 | 95.49% |
| CYP2C9 inhibition | - | 0.7937 | 79.37% |
| CYP2C19 inhibition | - | 0.8073 | 80.73% |
| CYP2D6 inhibition | - | 0.8801 | 88.01% |
| CYP1A2 inhibition | - | 0.5480 | 54.80% |
| CYP2C8 inhibition | - | 0.8496 | 84.96% |
| CYP inhibitory promiscuity | - | 0.7154 | 71.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5096 | 50.96% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.7864 | 78.64% |
| Skin irritation | - | 0.7363 | 73.63% |
| Skin corrosion | - | 0.8959 | 89.59% |
| Ames mutagenesis | - | 0.8937 | 89.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4611 | 46.11% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8692 | 86.92% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6712 | 67.12% |
| Acute Oral Toxicity (c) | III | 0.6727 | 67.27% |
| Estrogen receptor binding | - | 0.6227 | 62.27% |
| Androgen receptor binding | + | 0.6832 | 68.32% |
| Thyroid receptor binding | - | 0.5568 | 55.68% |
| Glucocorticoid receptor binding | - | 0.4703 | 47.03% |
| Aromatase binding | - | 0.8391 | 83.91% |
| PPAR gamma | + | 0.8014 | 80.14% |
| Honey bee toxicity | - | 0.9846 | 98.46% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7984 | 79.84% |
| Fish aquatic toxicity | + | 0.8937 | 89.37% |
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 | 99.07% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 95.97% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.33% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.51% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.44% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.59% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.45% | 91.81% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.33% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.86% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.78% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.51% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.60% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.93% | 92.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.51% | 92.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.25% | 82.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.54% | 99.23% |
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 | 139591488 |
| LOTUS | LTS0255384 |
| wikiData | Q105225376 |