Streptophenazine J
| Internal ID | 32ed0735-967c-4ec6-9d97-21a8d08d8146 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | methyl 6-[(1S,2R)-1-hydroxy-2-methoxycarbonyl-8-methyldecyl]phenazine-1-carboxylate |
| SMILES (Canonical) | CCC(C)CCCCCC(C(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)OC)O)C(=O)OC |
| SMILES (Isomeric) | CCC(C)CCCCC[C@H]([C@@H](C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)OC)O)C(=O)OC |
| InChI | InChI=1S/C27H34N2O5/c1-5-17(2)11-7-6-8-12-20(27(32)34-4)25(30)18-13-9-15-21-23(18)28-22-16-10-14-19(24(22)29-21)26(31)33-3/h9-10,13-17,20,25,30H,5-8,11-12H2,1-4H3/t17?,20-,25-/m1/s1 |
| InChI Key | ZDFPHWFJRDWIPF-QEWORCMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34N2O5 |
| Molecular Weight | 466.60 g/mol |
| Exact Mass | 466.24677219 g/mol |
| Topological Polar Surface Area (TPSA) | 98.60 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| 1802939-30-5 |
| methyl 6-[(1S,2R)-1-hydroxy-2-methoxycarbonyl-8-methyldecyl]phenazine-1-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9567 | 95.67% |
| Caco-2 | - | 0.6592 | 65.92% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6914 | 69.14% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9220 | 92.20% |
| OATP1B3 inhibitior | + | 0.9080 | 90.80% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9892 | 98.92% |
| P-glycoprotein inhibitior | + | 0.8727 | 87.27% |
| P-glycoprotein substrate | + | 0.5939 | 59.39% |
| CYP3A4 substrate | + | 0.6347 | 63.47% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.8776 | 87.76% |
| CYP2C9 inhibition | - | 0.7134 | 71.34% |
| CYP2C19 inhibition | - | 0.7292 | 72.92% |
| CYP2D6 inhibition | - | 0.9078 | 90.78% |
| CYP1A2 inhibition | - | 0.5788 | 57.88% |
| CYP2C8 inhibition | + | 0.6280 | 62.80% |
| CYP inhibitory promiscuity | - | 0.7385 | 73.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6834 | 68.34% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9602 | 96.02% |
| Skin irritation | - | 0.8218 | 82.18% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7096 | 70.96% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.9023 | 90.23% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5972 | 59.72% |
| Acute Oral Toxicity (c) | III | 0.6339 | 63.39% |
| Estrogen receptor binding | + | 0.6895 | 68.95% |
| Androgen receptor binding | + | 0.7247 | 72.47% |
| Thyroid receptor binding | - | 0.5201 | 52.01% |
| Glucocorticoid receptor binding | + | 0.6582 | 65.82% |
| Aromatase binding | - | 0.5412 | 54.12% |
| PPAR gamma | + | 0.5569 | 55.69% |
| Honey bee toxicity | - | 0.9345 | 93.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5963 | 59.63% |
| Fish aquatic toxicity | + | 0.9628 | 96.28% |
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 | 98.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.89% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.58% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.92% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.61% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.77% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.50% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.02% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.58% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.43% | 95.50% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.95% | 91.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.81% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.10% | 85.14% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.12% | 93.04% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 83.76% | 95.39% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.70% | 90.71% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.70% | 91.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.56% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.33% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583520 |
| LOTUS | LTS0251793 |
| wikiData | Q75063476 |