Malleobactin C
| Internal ID | 01dfba70-e41c-4b21-aec9-23d71e936204 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-formamido-5-nitrosopentanoyl]amino]-2-hydroxy-4-oxobutanoic acid |
| SMILES (Canonical) | C(CCNC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(C(C(=O)O)O)NC(=O)C(CCCN=O)NC=O)CN |
| SMILES (Isomeric) | C(CCNC(=O)[C@H](CCCN(C=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C(=O)O)O)NC(=O)[C@H](CCCN=O)NC=O)CN |
| InChI | InChI=1S/C23H40N8O12/c24-7-1-2-8-25-19(36)15(6-4-10-31(43)13-34)28-21(38)16(11-32)29-22(39)17(18(35)23(40)41)30-20(37)14(26-12-33)5-3-9-27-42/h12-18,32,35,43H,1-11,24H2,(H,25,36)(H,26,33)(H,28,38)(H,29,39)(H,30,37)(H,40,41)/t14-,15-,16-,17+,18+/m0/s1 |
| InChI Key | AMASLVSVWKIJNI-NNPSNHGLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H40N8O12 |
| Molecular Weight | 620.60 g/mol |
| Exact Mass | 620.27656874 g/mol |
| Topological Polar Surface Area (TPSA) | 319.00 Ų |
| XlogP | -7.40 |
| Atomic LogP (AlogP) | -4.98 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7128 | 71.28% |
| Caco-2 | - | 0.8932 | 89.32% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6450 | 64.50% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8727 | 87.27% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5915 | 59.15% |
| P-glycoprotein inhibitior | + | 0.6484 | 64.84% |
| P-glycoprotein substrate | + | 0.7679 | 76.79% |
| CYP3A4 substrate | + | 0.6577 | 65.77% |
| CYP2C9 substrate | - | 0.6189 | 61.89% |
| CYP2D6 substrate | - | 0.8071 | 80.71% |
| CYP3A4 inhibition | - | 0.9085 | 90.85% |
| CYP2C9 inhibition | - | 0.8135 | 81.35% |
| CYP2C19 inhibition | - | 0.7741 | 77.41% |
| CYP2D6 inhibition | - | 0.9065 | 90.65% |
| CYP1A2 inhibition | - | 0.8628 | 86.28% |
| CYP2C8 inhibition | - | 0.6127 | 61.27% |
| CYP inhibitory promiscuity | - | 0.9704 | 97.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Danger | 0.4239 | 42.39% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9239 | 92.39% |
| Skin irritation | - | 0.7464 | 74.64% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5802 | 58.02% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6339 | 63.39% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4701 | 47.01% |
| Acute Oral Toxicity (c) | III | 0.5701 | 57.01% |
| Estrogen receptor binding | + | 0.7371 | 73.71% |
| Androgen receptor binding | - | 0.5155 | 51.55% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5535 | 55.35% |
| Aromatase binding | + | 0.6334 | 63.34% |
| PPAR gamma | + | 0.6110 | 61.10% |
| Honey bee toxicity | - | 0.7931 | 79.31% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.8650 | 86.50% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.71% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.16% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.02% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.79% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.68% | 98.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.96% | 98.05% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.60% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.25% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.06% | 90.20% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.99% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.66% | 100.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 90.25% | 96.28% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.89% | 95.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.53% | 96.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.21% | 96.67% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.00% | 93.67% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 88.88% | 98.94% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.57% | 97.06% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.98% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.82% | 93.56% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 87.43% | 93.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 87.08% | 92.32% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.06% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.87% | 96.90% |
| CHEMBL1900 | P15121 | Aldose reductase | 86.41% | 92.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.36% | 94.45% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.04% | 96.37% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.77% | 93.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 85.70% | 96.85% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.46% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.75% | 95.89% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 84.06% | 96.67% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 83.65% | 98.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.28% | 90.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.84% | 87.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.67% | 90.71% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 82.61% | 95.20% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.48% | 93.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.32% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 82.15% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.37% | 95.56% |
| CHEMBL3629 | P68400 | Casein kinase II alpha | 81.16% | 98.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.95% | 93.18% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.71% | 82.86% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 80.38% | 97.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.32% | 96.47% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 80.14% | 98.33% |
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 | 102501930 |
| LOTUS | LTS0136430 |
| wikiData | Q77422273 |