Methyl 6-(1,7-dihydroxy-2-methoxycarbonyl-7-methyloctyl)phenazine-1-carboxylate
| Internal ID | 53072adb-f519-4426-b639-45948e4e71e2 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | methyl 6-(1,7-dihydroxy-2-methoxycarbonyl-7-methyloctyl)phenazine-1-carboxylate |
| SMILES (Canonical) | CC(C)(CCCCC(C(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)OC)O)C(=O)OC)O |
| SMILES (Isomeric) | CC(C)(CCCCC(C(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)OC)O)C(=O)OC)O |
| InChI | InChI=1S/C25H30N2O6/c1-25(2,31)14-6-5-9-17(24(30)33-4)22(28)15-10-7-12-18-20(15)26-19-13-8-11-16(21(19)27-18)23(29)32-3/h7-8,10-13,17,22,28,31H,5-6,9,14H2,1-4H3 |
| InChI Key | KQTCMUKPBNRTMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30N2O6 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.21038668 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9288 | 92.88% |
| Caco-2 | - | 0.7850 | 78.50% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7328 | 73.28% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9253 | 92.53% |
| OATP1B3 inhibitior | + | 0.9173 | 91.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9669 | 96.69% |
| P-glycoprotein inhibitior | + | 0.8017 | 80.17% |
| P-glycoprotein substrate | + | 0.5584 | 55.84% |
| CYP3A4 substrate | + | 0.6537 | 65.37% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.8646 | 86.46% |
| CYP2C9 inhibition | - | 0.8316 | 83.16% |
| CYP2C19 inhibition | - | 0.8369 | 83.69% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.6783 | 67.83% |
| CYP2C8 inhibition | + | 0.6451 | 64.51% |
| CYP inhibitory promiscuity | - | 0.8782 | 87.82% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6444 | 64.44% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9528 | 95.28% |
| Skin irritation | - | 0.7987 | 79.87% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6471 | 64.71% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8714 | 87.14% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7614 | 76.14% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5609 | 56.09% |
| Acute Oral Toxicity (c) | III | 0.6577 | 65.77% |
| Estrogen receptor binding | + | 0.7856 | 78.56% |
| Androgen receptor binding | + | 0.7081 | 70.81% |
| Thyroid receptor binding | + | 0.6235 | 62.35% |
| Glucocorticoid receptor binding | + | 0.7831 | 78.31% |
| Aromatase binding | + | 0.6334 | 63.34% |
| PPAR gamma | + | 0.5883 | 58.83% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8320 | 83.20% |
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 | 98.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.31% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.13% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.62% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.37% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.86% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.82% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.92% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.47% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.24% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.37% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.21% | 99.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.15% | 93.04% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.95% | 91.65% |
| CHEMBL5028 | O14672 | ADAM10 | 83.26% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.84% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.89% | 100.00% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 80.64% | 98.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.49% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162975853 |
| LOTUS | LTS0143340 |
| wikiData | Q104170529 |