Mansouramycin D
| Internal ID | 370ce8e9-8804-4d5b-b358-994722f2f23b |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | 3-(1H-indol-3-yl)-7-(methylamino)isoquinoline-5,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H13N3O2/c1-19-16-7-17(22)11-6-15(21-9-13(11)18(16)23)12-8-20-14-5-3-2-4-10(12)14/h2-9,19-20H,1H3 |
| InChI Key | WQVVFPYSLGPOOB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H13N3O2 |
| Molecular Weight | 303.30 g/mol |
| Exact Mass | 303.100776666 g/mol |
| Topological Polar Surface Area (TPSA) | 74.90 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.4931 | 49.31% |
| Blood Brain Barrier | + | 0.7129 | 71.29% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7639 | 76.39% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9332 | 93.32% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7780 | 77.80% |
| P-glycoprotein inhibitior | - | 0.5997 | 59.97% |
| P-glycoprotein substrate | - | 0.6826 | 68.26% |
| CYP3A4 substrate | + | 0.6263 | 62.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8301 | 83.01% |
| CYP3A4 inhibition | + | 0.6816 | 68.16% |
| CYP2C9 inhibition | + | 0.7241 | 72.41% |
| CYP2C19 inhibition | + | 0.7767 | 77.67% |
| CYP2D6 inhibition | - | 0.7836 | 78.36% |
| CYP1A2 inhibition | + | 0.7438 | 74.38% |
| CYP2C8 inhibition | - | 0.5613 | 56.13% |
| CYP inhibitory promiscuity | + | 0.9445 | 94.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.3991 | 39.91% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9567 | 95.67% |
| Skin irritation | - | 0.8369 | 83.69% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5705 | 57.05% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.9075 | 90.75% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5515 | 55.15% |
| Acute Oral Toxicity (c) | III | 0.5923 | 59.23% |
| Estrogen receptor binding | + | 0.9141 | 91.41% |
| Androgen receptor binding | + | 0.6646 | 66.46% |
| Thyroid receptor binding | + | 0.5664 | 56.64% |
| Glucocorticoid receptor binding | + | 0.7807 | 78.07% |
| Aromatase binding | + | 0.7109 | 71.09% |
| PPAR gamma | + | 0.7509 | 75.09% |
| Honey bee toxicity | - | 0.7916 | 79.16% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.3706 | 37.06% |
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 | 96.57% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.82% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 92.63% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.32% | 98.75% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 90.44% | 81.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.43% | 92.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.90% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.89% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.43% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.55% | 94.73% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 86.49% | 89.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.30% | 99.23% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.79% | 95.52% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.50% | 92.97% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 84.94% | 91.73% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.93% | 90.71% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.65% | 96.39% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.53% | 85.30% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.41% | 93.03% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.92% | 85.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.80% | 94.75% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 80.52% | 95.50% |
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 | 44614387 |
| LOTUS | LTS0188960 |
| wikiData | Q77573935 |