Mansouramycin C
| Internal ID | ac392fe2-5ce6-46f2-a506-d2fba6c0d6b5 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | methyl 7-(methylamino)-5,8-dioxoisoquinoline-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10N2O4/c1-13-8-4-10(15)6-3-9(12(17)18-2)14-5-7(6)11(8)16/h3-5,13H,1-2H3 |
| InChI Key | PQDLBACRSRBAGV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H10N2O4 |
| Molecular Weight | 246.22 g/mol |
| Exact Mass | 246.06405680 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| methyl 7-(methylamino)-5,8-dioxoisoquinoline-3-carboxylate |
| 1199808-46-2 |
| RefChem:155715 |
| Methyl 7-(methylamino)-5,8-dioxo-5,8-dihydroisoquinoline-3-carboxylic acid |
| CHEBI:199042 |
| Methyl 7-(methylamino)-5,8-dioxo-5,8-dihydroisoquinoline-3-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.5819 | 58.19% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6901 | 69.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8327 | 83.27% |
| P-glycoprotein inhibitior | - | 0.9057 | 90.57% |
| P-glycoprotein substrate | - | 0.8466 | 84.66% |
| CYP3A4 substrate | + | 0.5420 | 54.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | + | 0.6477 | 64.77% |
| CYP2C9 inhibition | + | 0.5765 | 57.65% |
| CYP2C19 inhibition | + | 0.5086 | 50.86% |
| CYP2D6 inhibition | - | 0.8523 | 85.23% |
| CYP1A2 inhibition | + | 0.5793 | 57.93% |
| CYP2C8 inhibition | - | 0.7160 | 71.60% |
| CYP inhibitory promiscuity | + | 0.8831 | 88.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9254 | 92.54% |
| Carcinogenicity (trinary) | Non-required | 0.4864 | 48.64% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.5260 | 52.60% |
| Skin irritation | - | 0.8364 | 83.64% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5296 | 52.96% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9296 | 92.96% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7231 | 72.31% |
| Acute Oral Toxicity (c) | III | 0.5721 | 57.21% |
| Estrogen receptor binding | + | 0.6108 | 61.08% |
| Androgen receptor binding | - | 0.6382 | 63.82% |
| Thyroid receptor binding | - | 0.5196 | 51.96% |
| Glucocorticoid receptor binding | - | 0.6543 | 65.43% |
| Aromatase binding | + | 0.7044 | 70.44% |
| PPAR gamma | - | 0.8190 | 81.90% |
| Honey bee toxicity | - | 0.8461 | 84.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7809 | 78.09% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.23% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.49% | 96.09% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 87.94% | 95.52% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.36% | 99.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.81% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.42% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.51% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.08% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.02% | 81.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.32% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.26% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.37% | 94.42% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.57% | 86.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.44% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.25% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.22% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.21% | 91.07% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.02% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44614386 |
| LOTUS | LTS0020600 |
| wikiData | Q75064153 |