makaluvic acid C
| Internal ID | 52027a59-8a7c-4445-a589-b3afda14a0d3 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolopyridines |
| IUPAC Name | 4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridine-3-carboxylic acid |
| SMILES (Canonical) | C1CNC(=O)C2=C(NC=C21)C(=O)O |
| SMILES (Isomeric) | C1CNC(=O)C2=C(NC=C21)C(=O)O |
| InChI | InChI=1S/C8H8N2O3/c11-7-5-4(1-2-9-7)3-10-6(5)8(12)13/h3,10H,1-2H2,(H,9,11)(H,12,13) |
| InChI Key | FZJIKBLWZILHGL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H8N2O3 |
| Molecular Weight | 180.16 g/mol |
| Exact Mass | 180.05349212 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -0.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL507654 |
| 4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridine-3-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8628 | 86.28% |
| Caco-2 | - | 0.7323 | 73.23% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7620 | 76.20% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9449 | 94.49% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9795 | 97.95% |
| P-glycoprotein inhibitior | - | 0.9840 | 98.40% |
| P-glycoprotein substrate | - | 0.9330 | 93.30% |
| CYP3A4 substrate | - | 0.6547 | 65.47% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | - | 0.9848 | 98.48% |
| CYP2C9 inhibition | - | 0.9221 | 92.21% |
| CYP2C19 inhibition | - | 0.9403 | 94.03% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.7529 | 75.29% |
| CYP2C8 inhibition | - | 0.9664 | 96.64% |
| CYP inhibitory promiscuity | - | 0.9742 | 97.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7727 | 77.27% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.6058 | 60.58% |
| Skin irritation | - | 0.8233 | 82.33% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7778 | 77.78% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8799 | 87.99% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6264 | 62.64% |
| Acute Oral Toxicity (c) | III | 0.5667 | 56.67% |
| Estrogen receptor binding | - | 0.7389 | 73.89% |
| Androgen receptor binding | - | 0.7666 | 76.66% |
| Thyroid receptor binding | - | 0.6595 | 65.95% |
| Glucocorticoid receptor binding | - | 0.7119 | 71.19% |
| Aromatase binding | - | 0.7336 | 73.36% |
| PPAR gamma | - | 0.4941 | 49.41% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.9197 | 91.97% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.46% | 83.82% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 93.15% | 95.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.08% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.00% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.15% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.08% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.99% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.33% | 90.00% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 83.47% | 96.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.63% | 95.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.38% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.23% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.66% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11401113 |
| LOTUS | LTS0260579 |
| wikiData | Q105004969 |