10'-O-Demethylstreptonigrin
| Internal ID | 9a942ae5-e4ff-4d7b-a5fc-4495be639fad |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Bipyridines and oligopyridines |
| IUPAC Name | 5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2,4-dihydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H20N4O8/c1-8-13(9-5-7-12(29)22(35-2)19(9)30)14(25)18(28-16(8)24(33)34)11-6-4-10-17(27-11)21(32)15(26)23(36-3)20(10)31/h4-7,29-30H,25-26H2,1-3H3,(H,33,34) |
| InChI Key | ZZWQUUNNKHFSKR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H20N4O8 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 492.12811361 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| 105933-56-0 |
| 10'-O-Desmethylstreptonigrin |
| Streptonigrin, 10'-O-demethyl |
| NSC615260 |
| NSC-615260 |
| 5-Amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(2,4-dihydroxy-3-methoxyphenyl)-3-methyl-2-pyridinecarboxylic acid |
| 2-Pyridinecarboxylic acid, 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(2,4-dihydroxy-3-methoxyphenyl)-3-methyl- |
| 5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2,4-dihydroxy-3-methoxyphenyl)-3-methylpyridine-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9128 | 91.28% |
| Caco-2 | - | 0.8022 | 80.22% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4271 | 42.71% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9078 | 90.78% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5126 | 51.26% |
| P-glycoprotein inhibitior | - | 0.4646 | 46.46% |
| P-glycoprotein substrate | - | 0.6437 | 64.37% |
| CYP3A4 substrate | + | 0.5875 | 58.75% |
| CYP2C9 substrate | - | 0.7932 | 79.32% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.7739 | 77.39% |
| CYP2C9 inhibition | - | 0.6190 | 61.90% |
| CYP2C19 inhibition | - | 0.5248 | 52.48% |
| CYP2D6 inhibition | - | 0.8549 | 85.49% |
| CYP1A2 inhibition | - | 0.6540 | 65.40% |
| CYP2C8 inhibition | + | 0.6836 | 68.36% |
| CYP inhibitory promiscuity | + | 0.6160 | 61.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.4482 | 44.82% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9303 | 93.03% |
| Skin irritation | - | 0.8273 | 82.73% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4356 | 43.56% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.9028 | 90.28% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6273 | 62.73% |
| Acute Oral Toxicity (c) | III | 0.5996 | 59.96% |
| Estrogen receptor binding | + | 0.8516 | 85.16% |
| Androgen receptor binding | + | 0.6966 | 69.66% |
| Thyroid receptor binding | + | 0.6007 | 60.07% |
| Glucocorticoid receptor binding | + | 0.7506 | 75.06% |
| Aromatase binding | + | 0.6575 | 65.75% |
| PPAR gamma | + | 0.7093 | 70.93% |
| Honey bee toxicity | - | 0.7943 | 79.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8231 | 82.31% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.36% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.85% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.36% | 94.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.32% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.17% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.51% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 91.24% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.97% | 94.00% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 88.56% | 95.48% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.91% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.41% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.62% | 99.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.21% | 81.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.09% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.04% | 96.00% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 81.03% | 95.72% |
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 | 129156 |
| LOTUS | LTS0042531 |
| wikiData | Q105387165 |