Bagrelactone A
| Internal ID | 8cbc3faf-3fb9-45dd-af52-408cb7f4fb88 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Secondary alkylarylamines |
| IUPAC Name | (11S)-7,11-dihydroxy-2-oxa-9-azatricyclo[10.2.2.14,8]heptadeca-1(15),4(17),5,7,12(16),13-hexaen-3-one |
| SMILES (Canonical) | C1C(C2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)O)N1)O |
| SMILES (Isomeric) | C1[C@H](C2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)O)N1)O |
| InChI | InChI=1S/C15H13NO4/c17-13-6-3-10-7-12(13)16-8-14(18)9-1-4-11(5-2-9)20-15(10)19/h1-7,14,16-18H,8H2/t14-/m1/s1 |
| InChI Key | SUCINPRFZZSBGM-CQSZACIVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H13NO4 |
| Molecular Weight | 271.27 g/mol |
| Exact Mass | 271.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL4125956 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9525 | 95.25% |
| Caco-2 | - | 0.5767 | 57.67% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4558 | 45.58% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9423 | 94.23% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8070 | 80.70% |
| P-glycoprotein inhibitior | - | 0.8999 | 89.99% |
| P-glycoprotein substrate | - | 0.9186 | 91.86% |
| CYP3A4 substrate | - | 0.5187 | 51.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7371 | 73.71% |
| CYP3A4 inhibition | - | 0.9883 | 98.83% |
| CYP2C9 inhibition | - | 0.8852 | 88.52% |
| CYP2C19 inhibition | - | 0.8287 | 82.87% |
| CYP2D6 inhibition | - | 0.8502 | 85.02% |
| CYP1A2 inhibition | - | 0.5322 | 53.22% |
| CYP2C8 inhibition | - | 0.6017 | 60.17% |
| CYP inhibitory promiscuity | - | 0.9548 | 95.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6717 | 67.17% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | + | 0.5750 | 57.50% |
| Skin irritation | - | 0.8016 | 80.16% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7125 | 71.25% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8096 | 80.96% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7544 | 75.44% |
| Acute Oral Toxicity (c) | III | 0.6458 | 64.58% |
| Estrogen receptor binding | + | 0.5907 | 59.07% |
| Androgen receptor binding | + | 0.5194 | 51.94% |
| Thyroid receptor binding | + | 0.6788 | 67.88% |
| Glucocorticoid receptor binding | + | 0.7696 | 76.96% |
| Aromatase binding | + | 0.8350 | 83.50% |
| PPAR gamma | + | 0.6474 | 64.74% |
| Honey bee toxicity | - | 0.9118 | 91.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4823 | 48.23% |
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 | 99.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.24% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.49% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.20% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.89% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.11% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.09% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.87% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.79% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.54% | 96.09% |
| CHEMBL1944 | P08473 | Neprilysin | 81.79% | 92.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.63% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.11% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.15% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132607005 |
| LOTUS | LTS0201379 |
| wikiData | Q105260789 |