Bacithrocin B
| Internal ID | ceb0513e-28d2-46ce-abac-b85a7454afd9 |
| 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]-2-methylpropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H29N5O3/c1-13(2)17(26)24-16(11-14-7-4-3-5-8-14)18(27)23-15(12-25)9-6-10-22-19(20)21/h3-5,7-8,12-13,15-16H,6,9-11H2,1-2H3,(H,23,27)(H,24,26)(H4,20,21,22)/t15?,16-/m0/s1 |
| InChI Key | JRHGBVMMQSXTNA-LYKKTTPLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H29N5O3 |
| Molecular Weight | 375.50 g/mol |
| Exact Mass | 375.22703980 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9672 | 96.72% |
| Caco-2 | - | 0.7199 | 71.99% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7528 | 75.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9001 | 90.01% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5286 | 52.86% |
| P-glycoprotein inhibitior | - | 0.5304 | 53.04% |
| P-glycoprotein substrate | + | 0.7912 | 79.12% |
| CYP3A4 substrate | + | 0.5405 | 54.05% |
| CYP2C9 substrate | - | 0.5818 | 58.18% |
| CYP2D6 substrate | - | 0.8110 | 81.10% |
| CYP3A4 inhibition | - | 0.7636 | 76.36% |
| CYP2C9 inhibition | - | 0.8641 | 86.41% |
| CYP2C19 inhibition | - | 0.7736 | 77.36% |
| CYP2D6 inhibition | - | 0.9098 | 90.98% |
| CYP1A2 inhibition | - | 0.8947 | 89.47% |
| CYP2C8 inhibition | - | 0.8330 | 83.30% |
| CYP inhibitory promiscuity | - | 0.9679 | 96.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7286 | 72.86% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9948 | 99.48% |
| Skin irritation | - | 0.7719 | 77.19% |
| Skin corrosion | - | 0.9026 | 90.26% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8427 | 84.27% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6461 | 64.61% |
| skin sensitisation | - | 0.8565 | 85.65% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6110 | 61.10% |
| Acute Oral Toxicity (c) | III | 0.7389 | 73.89% |
| Estrogen receptor binding | - | 0.4850 | 48.50% |
| Androgen receptor binding | - | 0.5246 | 52.46% |
| Thyroid receptor binding | - | 0.5498 | 54.98% |
| Glucocorticoid receptor binding | + | 0.6345 | 63.45% |
| Aromatase binding | + | 0.5576 | 55.76% |
| PPAR gamma | + | 0.5784 | 57.84% |
| Honey bee toxicity | - | 0.9342 | 93.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5854 | 58.54% |
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 | 99.81% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.17% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.15% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.71% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.28% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.91% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.72% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.55% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.93% | 90.20% |
| CHEMBL3891 | P07384 | Calpain 1 | 91.90% | 93.04% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.98% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.38% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.88% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.47% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.20% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.05% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.21% | 93.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.11% | 97.64% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.69% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.46% | 97.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.09% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.83% | 98.75% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.49% | 98.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.32% | 91.81% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.06% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10090881 |
| LOTUS | LTS0247467 |
| wikiData | Q77506065 |