Bagremycin C
| Internal ID | 6a827e21-cdf5-4b6d-82d4-b2371e561e54 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (2S)-2-acetamido-3-[2-amino-6-(4-ethenylphenoxy)carbonyl-3-hydroxyphenyl]sulfanylpropanoic acid |
| SMILES (Canonical) | CC(=O)NC(CSC1=C(C=CC(=C1N)O)C(=O)OC2=CC=C(C=C2)C=C)C(=O)O |
| SMILES (Isomeric) | CC(=O)N[C@H](CSC1=C(C=CC(=C1N)O)C(=O)OC2=CC=C(C=C2)C=C)C(=O)O |
| InChI | InChI=1S/C20H20N2O6S/c1-3-12-4-6-13(7-5-12)28-20(27)14-8-9-16(24)17(21)18(14)29-10-15(19(25)26)22-11(2)23/h3-9,15,24H,1,10,21H2,2H3,(H,22,23)(H,25,26)/t15-/m1/s1 |
| InChI Key | JHYFUEHJYLZHTG-OAHLLOKOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20N2O6S |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.10420754 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| Compound NP-024949 |
| CHEMBL4125819 |
| AKOS040736911 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6421 | 64.21% |
| Caco-2 | - | 0.8924 | 89.24% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6528 | 65.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.7618 | 76.18% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8137 | 81.37% |
| P-glycoprotein inhibitior | - | 0.6093 | 60.93% |
| P-glycoprotein substrate | - | 0.6139 | 61.39% |
| CYP3A4 substrate | + | 0.5704 | 57.04% |
| CYP2C9 substrate | + | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.8234 | 82.34% |
| CYP3A4 inhibition | + | 0.6088 | 60.88% |
| CYP2C9 inhibition | - | 0.6408 | 64.08% |
| CYP2C19 inhibition | - | 0.5733 | 57.33% |
| CYP2D6 inhibition | - | 0.8758 | 87.58% |
| CYP1A2 inhibition | - | 0.6824 | 68.24% |
| CYP2C8 inhibition | - | 0.5690 | 56.90% |
| CYP inhibitory promiscuity | - | 0.5940 | 59.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.5558 | 55.58% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9702 | 97.02% |
| Skin irritation | - | 0.8173 | 81.73% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6215 | 62.15% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5167 | 51.67% |
| skin sensitisation | - | 0.8767 | 87.67% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5247 | 52.47% |
| Acute Oral Toxicity (c) | III | 0.6888 | 68.88% |
| Estrogen receptor binding | + | 0.7556 | 75.56% |
| Androgen receptor binding | + | 0.8719 | 87.19% |
| Thyroid receptor binding | + | 0.5154 | 51.54% |
| Glucocorticoid receptor binding | + | 0.6854 | 68.54% |
| Aromatase binding | - | 0.5913 | 59.13% |
| PPAR gamma | + | 0.8182 | 81.82% |
| Honey bee toxicity | - | 0.6827 | 68.27% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.78% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.78% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.63% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.75% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.53% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.70% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.53% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.95% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.55% | 93.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.17% | 99.15% |
| CHEMBL209 | P07477 | Trypsin I | 83.00% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.82% | 91.19% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 82.01% | 89.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.63% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.38% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.03% | 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 | 132607002 |
| LOTUS | LTS0168182 |
| wikiData | Q105128736 |