makaluvic acid B
| Internal ID | b54ee356-c122-4d84-98c5-ac1bc6984dbe |
| Taxonomy | Organoheterocyclic compounds > Pyrrolopyridines |
| IUPAC Name | 2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,4-c]pyridine-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10N2O3/c1-11-4-5-2-3-10-8(12)6(5)7(11)9(13)14/h4H,2-3H2,1H3,(H,10,12)(H,13,14) |
| InChI Key | OLQCKORDSCNMIR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H10N2O3 |
| Molecular Weight | 194.19 g/mol |
| Exact Mass | 194.06914219 g/mol |
| Topological Polar Surface Area (TPSA) | 71.30 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 2-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,4-c]pyridine-3-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7847 | 78.47% |
| Caco-2 | + | 0.6841 | 68.41% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7685 | 76.85% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9602 | 96.02% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9657 | 96.57% |
| P-glycoprotein inhibitior | - | 0.9668 | 96.68% |
| P-glycoprotein substrate | - | 0.7892 | 78.92% |
| CYP3A4 substrate | - | 0.6555 | 65.55% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8989 | 89.89% |
| CYP3A4 inhibition | - | 0.9433 | 94.33% |
| CYP2C9 inhibition | - | 0.7617 | 76.17% |
| CYP2C19 inhibition | - | 0.9358 | 93.58% |
| CYP2D6 inhibition | - | 0.9219 | 92.19% |
| CYP1A2 inhibition | + | 0.5285 | 52.85% |
| CYP2C8 inhibition | - | 0.9824 | 98.24% |
| CYP inhibitory promiscuity | - | 0.8971 | 89.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7047 | 70.47% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.6151 | 61.51% |
| Skin irritation | - | 0.8251 | 82.51% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7879 | 78.79% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.7263 | 72.63% |
| skin sensitisation | - | 0.9061 | 90.61% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7251 | 72.51% |
| Acute Oral Toxicity (c) | III | 0.5992 | 59.92% |
| Estrogen receptor binding | - | 0.7754 | 77.54% |
| Androgen receptor binding | - | 0.7030 | 70.30% |
| Thyroid receptor binding | - | 0.6769 | 67.69% |
| Glucocorticoid receptor binding | - | 0.6460 | 64.60% |
| Aromatase binding | - | 0.7391 | 73.91% |
| PPAR gamma | - | 0.4934 | 49.34% |
| Honey bee toxicity | - | 0.9751 | 97.51% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.8595 | 85.95% |
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 | 97.29% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.15% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.39% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.59% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.69% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.06% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.62% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.20% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.18% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10679337 |
| LOTUS | LTS0173498 |
| wikiData | Q105194093 |