Streptophenazine D
| Internal ID | 8f90f61f-de3b-417b-a346-df0c77e2b351 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | methyl 6-(3-hydroxy-1-methoxy-6-methyl-1-oxoheptan-2-yl)phenazine-1-carboxylate |
| SMILES (Canonical) | CC(C)CCC(C(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)OC)C(=O)OC)O |
| SMILES (Isomeric) | CC(C)CCC(C(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)OC)C(=O)OC)O |
| InChI | InChI=1S/C23H26N2O5/c1-13(2)11-12-18(26)19(23(28)30-4)14-7-5-9-16-20(14)24-17-10-6-8-15(21(17)25-16)22(27)29-3/h5-10,13,18-19,26H,11-12H2,1-4H3 |
| InChI Key | LKJADGCHDSZYKE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H26N2O5 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 98.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL495885 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9757 | 97.57% |
| Caco-2 | - | 0.6328 | 63.28% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7826 | 78.26% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9449 | 94.49% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8522 | 85.22% |
| P-glycoprotein inhibitior | + | 0.8057 | 80.57% |
| P-glycoprotein substrate | - | 0.5801 | 58.01% |
| CYP3A4 substrate | + | 0.5876 | 58.76% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.8356 | 83.56% |
| CYP2C9 inhibition | - | 0.8765 | 87.65% |
| CYP2C19 inhibition | - | 0.8703 | 87.03% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.6516 | 65.16% |
| CYP2C8 inhibition | - | 0.6070 | 60.70% |
| CYP inhibitory promiscuity | - | 0.9423 | 94.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6629 | 66.29% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9355 | 93.55% |
| Skin irritation | - | 0.8078 | 80.78% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4077 | 40.77% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8930 | 89.30% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6554 | 65.54% |
| Acute Oral Toxicity (c) | III | 0.7095 | 70.95% |
| Estrogen receptor binding | + | 0.7222 | 72.22% |
| Androgen receptor binding | + | 0.6826 | 68.26% |
| Thyroid receptor binding | + | 0.5201 | 52.01% |
| Glucocorticoid receptor binding | + | 0.7262 | 72.62% |
| Aromatase binding | + | 0.5356 | 53.56% |
| PPAR gamma | + | 0.6708 | 67.08% |
| Honey bee toxicity | - | 0.9178 | 91.78% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.4354 | 43.54% |
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 | 97.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.48% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.82% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.17% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.74% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.72% | 90.17% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 91.33% | 91.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.89% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.52% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.23% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.43% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.18% | 99.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.43% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.94% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.58% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.89% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.96% | 97.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.58% | 93.04% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 81.57% | 95.39% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 80.48% | 98.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.01% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24879155 |
| LOTUS | LTS0191523 |
| wikiData | Q75059410 |