Flueggenine A
| Internal ID | f48cd85c-fbbf-4b4f-b7f7-37057bd4862f |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines |
| IUPAC Name | (1S,8S,13R)-6-[(1S,7S,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26N2O4/c27-21-8-13-7-16(18-12-23(13,29-21)19-3-2-6-26(18)19)15-9-14-11-24(17(15)10-22(28)30-24)20-4-1-5-25(14)20/h8-10,14,16,18-20H,1-7,11-12H2/t14-,16+,18+,19-,20-,23+,24+/m1/s1 |
| InChI Key | PUGSEMPSWVKNDX-RXAKBCPYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H26N2O4 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| (1S,8S,13R)-6-((1S,7S,8S,13R)-3-oxo-2-oxa-9-azatetracyclo(6.5.1.01,5.09,13)tetradec-4-en-7-yl)-2-oxa-9-azatetracyclo(6.5.1.01,5.09,13)tetradeca-4,6-dien-3-one |
| (1S,8S,13R)-6-[(1S,7S,8S,13R)-3-Oxo-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-7-yl]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one |
| RefChem:140820 |
| 887632-63-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | - | 0.6037 | 60.37% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8261 | 82.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8544 | 85.44% |
| P-glycoprotein inhibitior | - | 0.4448 | 44.48% |
| P-glycoprotein substrate | - | 0.5595 | 55.95% |
| CYP3A4 substrate | + | 0.6071 | 60.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7509 | 75.09% |
| CYP3A4 inhibition | - | 0.6852 | 68.52% |
| CYP2C9 inhibition | - | 0.8243 | 82.43% |
| CYP2C19 inhibition | - | 0.8472 | 84.72% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | - | 0.7769 | 77.69% |
| CYP2C8 inhibition | - | 0.5751 | 57.51% |
| CYP inhibitory promiscuity | - | 0.7880 | 78.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4591 | 45.91% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.9866 | 98.66% |
| Skin irritation | - | 0.7726 | 77.26% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7154 | 71.54% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8403 | 84.03% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6646 | 66.46% |
| Acute Oral Toxicity (c) | III | 0.6534 | 65.34% |
| Estrogen receptor binding | + | 0.6452 | 64.52% |
| Androgen receptor binding | + | 0.7778 | 77.78% |
| Thyroid receptor binding | - | 0.5128 | 51.28% |
| Glucocorticoid receptor binding | + | 0.7711 | 77.11% |
| Aromatase binding | + | 0.5519 | 55.19% |
| PPAR gamma | - | 0.4930 | 49.30% |
| Honey bee toxicity | - | 0.8080 | 80.80% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.8682 | 86.82% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 93.01% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.56% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.95% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.17% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.00% | 86.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.53% | 99.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.49% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.06% | 95.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.05% | 93.40% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.66% | 94.78% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.17% | 95.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.57% | 89.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.07% | 80.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.00% | 96.43% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.69% | 98.46% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.68% | 92.94% |
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