(1R,6S,7S,12R,13S,19R,20S,21S,22R,28S)-2,11-dioxa-18,23-diazanonacyclo[20.6.1.112,19.01,5.06,21.07,20.08,12.013,18.023,28]triaconta-4,8-diene-3,10-dione
| Internal ID | 219a33ca-753b-46eb-9001-8c1ec161f188 |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | (1R,6S,7S,12R,13S,19R,20S,21S,22R,28S)-2,11-dioxa-18,23-diazanonacyclo[20.6.1.112,19.01,5.06,21.07,20.08,12.013,18.023,28]triaconta-4,8-diene-3,10-dione |
| SMILES (Canonical) | C1CCN2C(C1)C34CC2C5C6C7CC8(C9N7CCCC9)C(=CC(=O)O8)C6C5C3=CC(=O)O4 |
| SMILES (Isomeric) | C1CCN2[C@@H](C1)[C@@]34C[C@@H]2[C@@H]5[C@H]6[C@H]7C[C@]8([C@H]9N7CCCC9)C(=CC(=O)O8)[C@H]6[C@@H]5C3=CC(=O)O4 |
| InChI | InChI=1S/C26H30N2O4/c29-19-9-13-21-22-14-10-20(30)32-26(14)12-16(28-8-4-2-6-18(26)28)24(22)23(21)15-11-25(13,31-19)17-5-1-3-7-27(15)17/h9-10,15-18,21-24H,1-8,11-12H2/t15-,16-,17+,18+,21+,22+,23+,24+,25-,26-/m1/s1 |
| InChI Key | DVUJULGIOINVNJ-ZXGBZNCISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H30N2O4 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.22055744 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,6S,7S,12R,13S,19R,20S,21S,22R,28S)-2,11-dioxa-18,23-diazanonacyclo[20.6.1.112,19.01,5.06,21.07,20.08,12.013,18.023,28]triaconta-4,8-diene-3,10-dione](https://plantaedb.com/storage/docs/compounds/2023/07/flueggedine.jpg "2D Structure of (1R,6S,7S,12R,13S,19R,20S,21S,22R,28S)-2,11-dioxa-18,23-diazanonacyclo[20.6.1.112,19.01,5.06,21.07,20.08,12.013,18.023,28]triaconta-4,8-diene-3,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9485 | 94.85% |
| Caco-2 | - | 0.6810 | 68.10% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7695 | 76.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9268 | 92.68% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8967 | 89.67% |
| P-glycoprotein inhibitior | + | 0.6542 | 65.42% |
| P-glycoprotein substrate | - | 0.7695 | 76.95% |
| CYP3A4 substrate | + | 0.5118 | 51.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7633 | 76.33% |
| CYP3A4 inhibition | - | 0.8325 | 83.25% |
| CYP2C9 inhibition | - | 0.8764 | 87.64% |
| CYP2C19 inhibition | - | 0.9107 | 91.07% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.8431 | 84.31% |
| CYP2C8 inhibition | - | 0.8945 | 89.45% |
| CYP inhibitory promiscuity | - | 0.9002 | 90.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4795 | 47.95% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.9670 | 96.70% |
| Skin irritation | - | 0.7635 | 76.35% |
| Skin corrosion | - | 0.9131 | 91.31% |
| Ames mutagenesis | - | 0.5907 | 59.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7556 | 75.56% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8281 | 82.81% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7636 | 76.36% |
| Acute Oral Toxicity (c) | III | 0.6852 | 68.52% |
| Estrogen receptor binding | + | 0.7169 | 71.69% |
| Androgen receptor binding | + | 0.7751 | 77.51% |
| Thyroid receptor binding | - | 0.5372 | 53.72% |
| Glucocorticoid receptor binding | + | 0.7260 | 72.60% |
| Aromatase binding | + | 0.6646 | 66.46% |
| PPAR gamma | + | 0.5407 | 54.07% |
| Honey bee toxicity | - | 0.8946 | 89.46% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7429 | 74.29% |
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 | 94.92% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.19% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.37% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.87% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.48% | 93.40% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.66% | 91.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.52% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.48% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.47% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.22% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.95% | 86.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.09% | 99.23% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.40% | 80.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.16% | 90.24% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.80% | 99.18% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.43% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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