Marinoquinoline G
| Internal ID | a23ef358-9a29-493d-bb31-bae29f689b2e |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | 4,5-dimethylpyrrolo[2,3-c]quinoline |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12N2/c1-9-13-11(7-8-14-13)10-5-3-4-6-12(10)15(9)2/h3-8H,1-2H3 |
| InChI Key | YEPKOJZPEFGXEQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H12N2 |
| Molecular Weight | 196.25 g/mol |
| Exact Mass | 196.100048391 g/mol |
| Topological Polar Surface Area (TPSA) | 17.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.6669 | 66.69% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8092 | 80.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9551 | 95.51% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6069 | 60.69% |
| BSEP inhibitior | - | 0.7160 | 71.60% |
| P-glycoprotein inhibitior | - | 0.9565 | 95.65% |
| P-glycoprotein substrate | - | 0.7193 | 71.93% |
| CYP3A4 substrate | + | 0.5686 | 56.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8545 | 85.45% |
| CYP3A4 inhibition | + | 0.8189 | 81.89% |
| CYP2C9 inhibition | - | 0.8597 | 85.97% |
| CYP2C19 inhibition | + | 0.7953 | 79.53% |
| CYP2D6 inhibition | + | 0.8619 | 86.19% |
| CYP1A2 inhibition | + | 0.8150 | 81.50% |
| CYP2C8 inhibition | - | 0.6564 | 65.64% |
| CYP inhibitory promiscuity | + | 0.8987 | 89.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.3942 | 39.42% |
| Eye corrosion | - | 0.9604 | 96.04% |
| Eye irritation | + | 0.5463 | 54.63% |
| Skin irritation | + | 0.6323 | 63.23% |
| Skin corrosion | - | 0.8614 | 86.14% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5097 | 50.97% |
| Micronuclear | + | 0.7159 | 71.59% |
| Hepatotoxicity | + | 0.6824 | 68.24% |
| skin sensitisation | - | 0.8280 | 82.80% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7730 | 77.30% |
| Acute Oral Toxicity (c) | III | 0.6626 | 66.26% |
| Estrogen receptor binding | + | 0.6833 | 68.33% |
| Androgen receptor binding | + | 0.5429 | 54.29% |
| Thyroid receptor binding | + | 0.6301 | 63.01% |
| Glucocorticoid receptor binding | + | 0.6786 | 67.86% |
| Aromatase binding | + | 0.6036 | 60.36% |
| PPAR gamma | - | 0.7469 | 74.69% |
| Honey bee toxicity | - | 0.9634 | 96.34% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.5617 | 56.17% |
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 | 98.03% | 91.49% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 93.48% | 93.65% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 91.93% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.56% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.10% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.31% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.69% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.48% | 94.00% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 87.86% | 95.50% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 87.71% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.96% | 93.10% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.27% | 85.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.03% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.34% | 92.97% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.18% | 100.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.68% | 96.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.04% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.90% | 99.23% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.71% | 93.81% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.55% | 90.71% |
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 | 139583893 |
| LOTUS | LTS0191506 |
| wikiData | Q75068890 |