Aqabamycin F
| Internal ID | 7a331f77-622d-472c-8407-f18e4e4e71fe |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 3,4-bis(4-hydroxy-3-nitrophenyl)-5-nitroso-1H-pyrrol-2-ol |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=C(NC(=C2C3=CC(=C(C=C3)O)[N+](=O)[O-])O)N=O)[N+](=O)[O-])O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=C(NC(=C2C3=CC(=C(C=C3)O)[N+](=O)[O-])O)N=O)[N+](=O)[O-])O |
| InChI | InChI=1S/C16H10N4O8/c21-11-3-1-7(5-9(11)19(25)26)13-14(16(23)17-15(13)18-24)8-2-4-12(22)10(6-8)20(27)28/h1-6,17,21-23H |
| InChI Key | JOXALXLPZGEBOM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H10N4O8 |
| Molecular Weight | 386.27 g/mol |
| Exact Mass | 386.04986329 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEMBL4279809 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9484 | 94.84% |
| Caco-2 | - | 0.7530 | 75.30% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7345 | 73.45% |
| OATP2B1 inhibitior | + | 0.5761 | 57.61% |
| OATP1B1 inhibitior | + | 0.8828 | 88.28% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9109 | 91.09% |
| BSEP inhibitior | - | 0.5615 | 56.15% |
| P-glycoprotein inhibitior | - | 0.7977 | 79.77% |
| P-glycoprotein substrate | - | 0.9398 | 93.98% |
| CYP3A4 substrate | - | 0.5377 | 53.77% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.6204 | 62.04% |
| CYP2C9 inhibition | + | 0.6687 | 66.87% |
| CYP2C19 inhibition | + | 0.6072 | 60.72% |
| CYP2D6 inhibition | - | 0.8565 | 85.65% |
| CYP1A2 inhibition | - | 0.5440 | 54.40% |
| CYP2C8 inhibition | + | 0.4783 | 47.83% |
| CYP inhibitory promiscuity | + | 0.6399 | 63.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6741 | 67.41% |
| Carcinogenicity (trinary) | Non-required | 0.4087 | 40.87% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.7573 | 75.73% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8579 | 85.79% |
| Micronuclear | + | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | - | 0.8445 | 84.45% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6479 | 64.79% |
| Acute Oral Toxicity (c) | III | 0.6417 | 64.17% |
| Estrogen receptor binding | + | 0.6958 | 69.58% |
| Androgen receptor binding | + | 0.8298 | 82.98% |
| Thyroid receptor binding | + | 0.6432 | 64.32% |
| Glucocorticoid receptor binding | + | 0.8838 | 88.38% |
| Aromatase binding | + | 0.7159 | 71.59% |
| PPAR gamma | + | 0.6873 | 68.73% |
| Honey bee toxicity | - | 0.8754 | 87.54% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8586 | 85.86% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.54% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.63% | 86.92% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 91.02% | 95.72% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.21% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.32% | 98.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.51% | 99.15% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.42% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.16% | 91.11% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 86.49% | 97.50% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.58% | 91.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.55% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.46% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.77% | 94.73% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.73% | 91.79% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.59% | 93.81% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.92% | 91.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.06% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.58% | 89.00% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 81.01% | 93.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.93% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.59% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.30% | 98.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.15% | 97.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.04% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135936862 |
| LOTUS | LTS0057817 |
| wikiData | Q105132573 |