1-(3,7-Dimethylocta-2,6-dienoxy)-6-methoxyphenazine
| Internal ID | 2dfd8fd0-a6f9-4100-b369-44d3be7652c1 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 1-(3,7-dimethylocta-2,6-dienoxy)-6-methoxyphenazine |
| SMILES (Canonical) | CC(=CCCC(=CCOC1=CC=CC2=NC3=C(C=CC=C3OC)N=C21)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCOC1=CC=CC2=NC3=C(C=CC=C3OC)N=C21)C)C |
| InChI | InChI=1S/C23H26N2O2/c1-16(2)8-5-9-17(3)14-15-27-21-13-7-11-19-23(21)25-18-10-6-12-20(26-4)22(18)24-19/h6-8,10-14H,5,9,15H2,1-4H3 |
| InChI Key | AYBXOQNDOSRELU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26N2O2 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.199428076 g/mol |
| Topological Polar Surface Area (TPSA) | 44.20 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.6059 | 60.59% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7949 | 79.49% |
| OATP2B1 inhibitior | - | 0.7183 | 71.83% |
| OATP1B1 inhibitior | + | 0.9524 | 95.24% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9954 | 99.54% |
| P-glycoprotein inhibitior | + | 0.8747 | 87.47% |
| P-glycoprotein substrate | - | 0.7935 | 79.35% |
| CYP3A4 substrate | + | 0.5284 | 52.84% |
| CYP2C9 substrate | - | 0.8348 | 83.48% |
| CYP2D6 substrate | + | 0.4011 | 40.11% |
| CYP3A4 inhibition | + | 0.5460 | 54.60% |
| CYP2C9 inhibition | - | 0.6902 | 69.02% |
| CYP2C19 inhibition | + | 0.5667 | 56.67% |
| CYP2D6 inhibition | - | 0.7394 | 73.94% |
| CYP1A2 inhibition | + | 0.7349 | 73.49% |
| CYP2C8 inhibition | + | 0.6014 | 60.14% |
| CYP inhibitory promiscuity | + | 0.6999 | 69.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6718 | 67.18% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9004 | 90.04% |
| Skin irritation | - | 0.7962 | 79.62% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9476 | 94.76% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8030 | 80.30% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5300 | 53.00% |
| Acute Oral Toxicity (c) | III | 0.7252 | 72.52% |
| Estrogen receptor binding | + | 0.6945 | 69.45% |
| Androgen receptor binding | + | 0.6815 | 68.15% |
| Thyroid receptor binding | + | 0.7672 | 76.72% |
| Glucocorticoid receptor binding | + | 0.8407 | 84.07% |
| Aromatase binding | + | 0.6519 | 65.19% |
| PPAR gamma | + | 0.7565 | 75.65% |
| Honey bee toxicity | - | 0.9017 | 90.17% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9188 | 91.88% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.24% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.79% | 96.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.16% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.22% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.59% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.65% | 91.11% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 86.88% | 94.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.77% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.34% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.29% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.16% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.78% | 94.75% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.51% | 93.04% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.25% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.71% | 95.56% |
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 | 162858744 |
| LOTUS | LTS0242989 |
| wikiData | Q103816535 |