azanigerone D
| Internal ID | 0f54f9d9-c21b-4f16-a03c-5c38d836c029 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids |
| IUPAC Name | 7-(2,4-dimethylhexanoyloxy)-6-hydroxy-7-methyl-8-oxoisoquinoline-3-carboxylic acid |
| SMILES (Canonical) | CCC(C)CC(C)C(=O)OC1(C(=CC2=CC(=NC=C2C1=O)C(=O)O)O)C |
| SMILES (Isomeric) | CCC(C)CC(C)C(=O)OC1(C(=CC2=CC(=NC=C2C1=O)C(=O)O)O)C |
| InChI | InChI=1S/C19H23NO6/c1-5-10(2)6-11(3)18(25)26-19(4)15(21)8-12-7-14(17(23)24)20-9-13(12)16(19)22/h7-11,21H,5-6H2,1-4H3,(H,23,24) |
| InChI Key | SGMQQYJUDLVNTG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H23NO6 |
| Molecular Weight | 361.40 g/mol |
| Exact Mass | 361.15253745 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEBI:133855 |
| 7-[(2,4-dimethylhexanoyl)oxy]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid |
| 7-((2,4-Dimethylhexanoyl)oxy)-6-hydroxy-7-methyl-8-oxo-7,8-dihydroisoquinoline-3-carboxylate |
| 7-((2,4-dimethylhexanoyl)oxy)-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid |
| 7-[(2,4-Dimethylhexanoyl)oxy]-6-hydroxy-7-methyl-8-oxo-7,8-dihydroisoquinoline-3-carboxylate |
| RefChem:115956 |
| 7-(2,4-dimethylhexanoyloxy)-6-hydroxy-7-methyl-8-oxoisoquinoline-3-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | - | 0.5168 | 51.68% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4951 | 49.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.9199 | 91.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4796 | 47.96% |
| P-glycoprotein inhibitior | - | 0.7176 | 71.76% |
| P-glycoprotein substrate | - | 0.6082 | 60.82% |
| CYP3A4 substrate | + | 0.5711 | 57.11% |
| CYP2C9 substrate | + | 0.6178 | 61.78% |
| CYP2D6 substrate | - | 0.8939 | 89.39% |
| CYP3A4 inhibition | - | 0.9110 | 91.10% |
| CYP2C9 inhibition | - | 0.7963 | 79.63% |
| CYP2C19 inhibition | - | 0.6699 | 66.99% |
| CYP2D6 inhibition | - | 0.8566 | 85.66% |
| CYP1A2 inhibition | - | 0.5331 | 53.31% |
| CYP2C8 inhibition | + | 0.5455 | 54.55% |
| CYP inhibitory promiscuity | + | 0.5856 | 58.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9118 | 91.18% |
| Carcinogenicity (trinary) | Non-required | 0.5630 | 56.30% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8557 | 85.57% |
| Skin irritation | - | 0.7509 | 75.09% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6256 | 62.56% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5461 | 54.61% |
| skin sensitisation | - | 0.8098 | 80.98% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7061 | 70.61% |
| Acute Oral Toxicity (c) | III | 0.5644 | 56.44% |
| Estrogen receptor binding | + | 0.5447 | 54.47% |
| Androgen receptor binding | + | 0.7015 | 70.15% |
| Thyroid receptor binding | + | 0.6403 | 64.03% |
| Glucocorticoid receptor binding | + | 0.8075 | 80.75% |
| Aromatase binding | + | 0.6752 | 67.52% |
| PPAR gamma | - | 0.5848 | 58.48% |
| Honey bee toxicity | - | 0.8941 | 89.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7350 | 73.50% |
| Fish aquatic toxicity | + | 0.9545 | 95.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.08% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.30% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.43% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.86% | 91.11% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 90.72% | 95.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.96% | 94.42% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.72% | 89.34% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.11% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.48% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.10% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.89% | 96.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.76% | 89.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.53% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.38% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.06% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.89% | 90.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 83.92% | 97.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.38% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.73% | 95.56% |
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compound!
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| PubChem | 135886622 |
| LOTUS | LTS0236264 |
| wikiData | Q77572508 |