Mazethramycin
| Internal ID | 82cca6f8-d572-4a6f-8a84-f9f2070b97e4 |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | (E)-3-(4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-N-methylprop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H19N3O4/c1-9-3-5-11-14(15(9)22)19-16(23)12-7-10(4-6-13(21)18-2)8-20(12)17(11)24/h3-7,12,16,19,22-23H,8H2,1-2H3,(H,18,21)/b6-4+ |
| InChI Key | VMOHRPRQENZZPX-GQCTYLIASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H19N3O4 |
| Molecular Weight | 329.35 g/mol |
| Exact Mass | 329.13755610 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| N-methylanthramycin |
| 68373-96-6 |
| (E)-3-(4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-N-methylprop-2-enamide |
| 2-Propenamide, N-methyl-3-(5,10,11,11a-tetrahydro-9,11-dihydroxy-8-methyl-5-oxo-1H-pyrrolo(2,1-c)(1,4)benzodiazepin-2-yl)- |
| (E)-3-(4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,9-tetrahydropyrrolo(2,1-c)(1,4)benzodiazepin-8-yl)-N-methylprop-2-enamide |
| RefChem:156027 |
| Mezethramycin A |
| SCHEMBL29804776 |
| CHEBI:223566 |
| (E)-3-(4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl)-N-methylprop-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8371 | 83.71% |
| Caco-2 | - | 0.5673 | 56.73% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7343 | 73.43% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6190 | 61.90% |
| P-glycoprotein inhibitior | - | 0.8403 | 84.03% |
| P-glycoprotein substrate | + | 0.6256 | 62.56% |
| CYP3A4 substrate | + | 0.6463 | 64.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.9291 | 92.91% |
| CYP2C9 inhibition | - | 0.6862 | 68.62% |
| CYP2C19 inhibition | - | 0.8170 | 81.70% |
| CYP2D6 inhibition | - | 0.8713 | 87.13% |
| CYP1A2 inhibition | - | 0.6765 | 67.65% |
| CYP2C8 inhibition | + | 0.4573 | 45.73% |
| CYP inhibitory promiscuity | - | 0.9052 | 90.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6386 | 63.86% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9909 | 99.09% |
| Skin irritation | - | 0.7855 | 78.55% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7642 | 76.42% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6769 | 67.69% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6460 | 64.60% |
| Acute Oral Toxicity (c) | III | 0.6356 | 63.56% |
| Estrogen receptor binding | - | 0.5439 | 54.39% |
| Androgen receptor binding | + | 0.5308 | 53.08% |
| Thyroid receptor binding | + | 0.6320 | 63.20% |
| Glucocorticoid receptor binding | + | 0.7410 | 74.10% |
| Aromatase binding | - | 0.5896 | 58.96% |
| PPAR gamma | + | 0.5174 | 51.74% |
| Honey bee toxicity | - | 0.8831 | 88.31% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8909 | 89.09% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.23% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.38% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.20% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.15% | 90.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.67% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.25% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.37% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.99% | 89.62% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.30% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.00% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6438635 |
| LOTUS | LTS0145923 |
| wikiData | Q105289102 |