Bacithrocin C
| Internal ID | 99647cee-5896-4c44-bed5-b4d3ed280561 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | (2S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenyl-2-(propanoylamino)propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H27N5O3/c1-2-16(25)23-15(11-13-7-4-3-5-8-13)17(26)22-14(12-24)9-6-10-21-18(19)20/h3-5,7-8,12,14-15H,2,6,9-11H2,1H3,(H,22,26)(H,23,25)(H4,19,20,21)/t14?,15-/m0/s1 |
| InChI Key | VJCITDLJAWDIFK-LOACHALJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H27N5O3 |
| Molecular Weight | 361.40 g/mol |
| Exact Mass | 361.21138974 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| (2S)-N-(5-(diaminomethylideneamino)-1-oxopentan-2-yl)-3-phenyl-2-(propanoylamino)propanamide |
| (2S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenyl-2-(propanoylamino)propanamide |
| RefChem:116268 |
| CHEBI:204894 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | - | 0.7551 | 75.51% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8049 | 80.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8909 | 89.09% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6040 | 60.40% |
| P-glycoprotein inhibitior | - | 0.5644 | 56.44% |
| P-glycoprotein substrate | + | 0.7794 | 77.94% |
| CYP3A4 substrate | + | 0.5579 | 55.79% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.7256 | 72.56% |
| CYP2C9 inhibition | - | 0.8315 | 83.15% |
| CYP2C19 inhibition | - | 0.7933 | 79.33% |
| CYP2D6 inhibition | - | 0.8548 | 85.48% |
| CYP1A2 inhibition | - | 0.8786 | 87.86% |
| CYP2C8 inhibition | - | 0.6603 | 66.03% |
| CYP inhibitory promiscuity | - | 0.9637 | 96.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7240 | 72.40% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9952 | 99.52% |
| Skin irritation | - | 0.7793 | 77.93% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8276 | 82.76% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6224 | 62.24% |
| skin sensitisation | - | 0.8757 | 87.57% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6356 | 63.56% |
| Acute Oral Toxicity (c) | III | 0.7050 | 70.50% |
| Estrogen receptor binding | - | 0.4882 | 48.82% |
| Androgen receptor binding | - | 0.6769 | 67.69% |
| Thyroid receptor binding | - | 0.6088 | 60.88% |
| Glucocorticoid receptor binding | + | 0.5802 | 58.02% |
| Aromatase binding | + | 0.6154 | 61.54% |
| PPAR gamma | + | 0.6209 | 62.09% |
| Honey bee toxicity | - | 0.9326 | 93.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.6329 | 63.29% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.44% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.29% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.96% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.38% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.71% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.39% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.73% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 91.78% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.52% | 98.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.44% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.01% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.71% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.54% | 95.50% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 84.60% | 98.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.97% | 98.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.78% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.24% | 93.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.85% | 97.23% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 81.94% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.90% | 89.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.82% | 91.81% |
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 | 10383974 |
| LOTUS | LTS0151244 |
| wikiData | Q77420790 |