Bacithrocin A
| Internal ID | ff791eb9-05d9-4bff-9eaa-9615687fcdd6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H31N5O3/c1-14(2)11-18(27)25-17(12-15-7-4-3-5-8-15)19(28)24-16(13-26)9-6-10-23-20(21)22/h3-5,7-8,13-14,16-17H,6,9-12H2,1-2H3,(H,24,28)(H,25,27)(H4,21,22,23)/t16?,17-/m0/s1 |
| InChI Key | JDLOASBKUAQMFJ-DJNXLDHESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H31N5O3 |
| Molecular Weight | 389.50 g/mol |
| Exact Mass | 389.24268987 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| N-((2S)-1-((5-(diaminomethylideneamino)-1-oxopentan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)-3-methylbutanamide |
| N-[(2S)-1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide |
| RefChem:116266 |
| CHEBI:206518 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | - | 0.6955 | 69.55% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7744 | 77.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8883 | 88.83% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7562 | 75.62% |
| P-glycoprotein inhibitior | + | 0.5973 | 59.73% |
| P-glycoprotein substrate | + | 0.8314 | 83.14% |
| CYP3A4 substrate | + | 0.5676 | 56.76% |
| CYP2C9 substrate | - | 0.5818 | 58.18% |
| CYP2D6 substrate | - | 0.8110 | 81.10% |
| CYP3A4 inhibition | - | 0.7174 | 71.74% |
| CYP2C9 inhibition | - | 0.7909 | 79.09% |
| CYP2C19 inhibition | - | 0.7198 | 71.98% |
| CYP2D6 inhibition | - | 0.8794 | 87.94% |
| CYP1A2 inhibition | - | 0.9090 | 90.90% |
| CYP2C8 inhibition | - | 0.7741 | 77.41% |
| CYP inhibitory promiscuity | - | 0.9654 | 96.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7176 | 71.76% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9921 | 99.21% |
| Skin irritation | - | 0.7952 | 79.52% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6873 | 68.73% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5420 | 54.20% |
| skin sensitisation | - | 0.8678 | 86.78% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5551 | 55.51% |
| Acute Oral Toxicity (c) | III | 0.7293 | 72.93% |
| Estrogen receptor binding | - | 0.6662 | 66.62% |
| Androgen receptor binding | - | 0.5868 | 58.68% |
| Thyroid receptor binding | - | 0.6222 | 62.22% |
| Glucocorticoid receptor binding | + | 0.5436 | 54.36% |
| Aromatase binding | + | 0.5249 | 52.49% |
| PPAR gamma | + | 0.5732 | 57.32% |
| Honey bee toxicity | - | 0.9271 | 92.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.3797 | 37.97% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.60% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.54% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.51% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.85% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.46% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.06% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 93.63% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.44% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.64% | 93.67% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.83% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.39% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.98% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.97% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.84% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.64% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.32% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.24% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.19% | 93.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.42% | 98.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.90% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 81.49% | 97.50% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.14% | 98.89% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.28% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10430430 |
| LOTUS | LTS0000890 |
| wikiData | Q77483297 |