Neosartin A
| Internal ID | 5d3894ca-a565-4b5a-9150-46d1073b0f55 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | 3-methoxy-2,3-dimethylpyrazino[1,2-a]indole-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14N2O3/c1-14(19-3)13(18)16-10-7-5-4-6-9(10)8-11(16)12(17)15(14)2/h4-8H,1-3H3 |
| InChI Key | KYICCVZKMGLROE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H14N2O3 |
| Molecular Weight | 258.27 g/mol |
| Exact Mass | 258.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 51.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9335 | 93.35% |
| Caco-2 | + | 0.8309 | 83.09% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7221 | 72.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9412 | 94.12% |
| BSEP inhibitior | - | 0.7524 | 75.24% |
| P-glycoprotein inhibitior | - | 0.8580 | 85.80% |
| P-glycoprotein substrate | - | 0.9218 | 92.18% |
| CYP3A4 substrate | + | 0.5620 | 56.20% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.6481 | 64.81% |
| CYP2C9 inhibition | - | 0.6558 | 65.58% |
| CYP2C19 inhibition | - | 0.6484 | 64.84% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | - | 0.5355 | 53.55% |
| CYP2C8 inhibition | - | 0.7927 | 79.27% |
| CYP inhibitory promiscuity | + | 0.6467 | 64.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5403 | 54.03% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9213 | 92.13% |
| Skin irritation | - | 0.8466 | 84.66% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5422 | 54.22% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5229 | 52.29% |
| skin sensitisation | - | 0.9380 | 93.80% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6972 | 69.72% |
| Acute Oral Toxicity (c) | III | 0.5678 | 56.78% |
| Estrogen receptor binding | + | 0.7649 | 76.49% |
| Androgen receptor binding | - | 0.4811 | 48.11% |
| Thyroid receptor binding | + | 0.5233 | 52.33% |
| Glucocorticoid receptor binding | - | 0.5348 | 53.48% |
| Aromatase binding | + | 0.7652 | 76.52% |
| PPAR gamma | - | 0.6241 | 62.41% |
| Honey bee toxicity | - | 0.8975 | 89.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.5279 | 52.79% |
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 | 96.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.74% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.17% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.87% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.29% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.41% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.69% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.61% | 94.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.34% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.75% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.17% | 90.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.33% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584689 |
| LOTUS | LTS0061897 |
| wikiData | Q77374065 |