Izumiphenazine B
| Internal ID | 7396805e-b563-4962-9bd8-cc73c24b876a |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 3,6-dihydroxy-4-[(2R)-6-hydroxy-4-oxo-2,3-dihydro-1H-phenazin-2-yl]phenazine-1-carboxylic acid |
| SMILES (Canonical) | C1C(CC(=O)C2=NC3=C(C=CC=C3O)N=C21)C4=C(C=C(C5=NC6=C(C(=CC=C6)O)N=C45)C(=O)O)O |
| SMILES (Isomeric) | C1[C@H](CC(=O)C2=NC3=C(C=CC=C3O)N=C21)C4=C(C=C(C5=NC6=C(C(=CC=C6)O)N=C45)C(=O)O)O |
| InChI | InChI=1S/C25H16N4O6/c30-15-5-1-3-12-21(15)28-23-14(26-12)7-10(8-18(23)33)19-17(32)9-11(25(34)35)20-24(19)29-22-13(27-20)4-2-6-16(22)31/h1-6,9-10,30-32H,7-8H2,(H,34,35)/t10-/m1/s1 |
| InChI Key | UOIYCAXBKQXVOD-SNVBAGLBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H16N4O6 |
| Molecular Weight | 468.40 g/mol |
| Exact Mass | 468.10698424 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| CHEBI:70229 |
| CHEMBL1651326 |
| Q27138569 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9643 | 96.43% |
| Caco-2 | - | 0.8990 | 89.90% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8883 | 88.83% |
| OATP2B1 inhibitior | + | 0.5706 | 57.06% |
| OATP1B1 inhibitior | + | 0.9492 | 94.92% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9399 | 93.99% |
| BSEP inhibitior | + | 0.8836 | 88.36% |
| P-glycoprotein inhibitior | - | 0.4573 | 45.73% |
| P-glycoprotein substrate | - | 0.7172 | 71.72% |
| CYP3A4 substrate | + | 0.5185 | 51.85% |
| CYP2C9 substrate | + | 0.6268 | 62.68% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.9483 | 94.83% |
| CYP2C9 inhibition | - | 0.6949 | 69.49% |
| CYP2C19 inhibition | - | 0.8533 | 85.33% |
| CYP2D6 inhibition | - | 0.8836 | 88.36% |
| CYP1A2 inhibition | - | 0.5610 | 56.10% |
| CYP2C8 inhibition | + | 0.5534 | 55.34% |
| CYP inhibitory promiscuity | - | 0.8465 | 84.65% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9326 | 93.26% |
| Carcinogenicity (trinary) | Non-required | 0.7421 | 74.21% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.8978 | 89.78% |
| Skin irritation | - | 0.7818 | 78.18% |
| Skin corrosion | - | 0.9618 | 96.18% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6093 | 60.93% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9184 | 91.84% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5788 | 57.88% |
| Acute Oral Toxicity (c) | III | 0.4620 | 46.20% |
| Estrogen receptor binding | + | 0.7796 | 77.96% |
| Androgen receptor binding | + | 0.7444 | 74.44% |
| Thyroid receptor binding | + | 0.5482 | 54.82% |
| Glucocorticoid receptor binding | + | 0.6967 | 69.67% |
| Aromatase binding | + | 0.5357 | 53.57% |
| PPAR gamma | + | 0.7098 | 70.98% |
| Honey bee toxicity | - | 0.9260 | 92.60% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7140 | 71.40% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.98% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.74% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.96% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.16% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.89% | 85.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.54% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.81% | 96.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.40% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.50% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.52% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.18% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136054933 |
| LOTUS | LTS0028740 |
| wikiData | Q27138569 |