Phenazinomycin
| Internal ID | 33d58962-88da-45cb-8cff-6d674df9cbd7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-[(E)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl]phenazin-1-one |
| SMILES (Canonical) | CC(=CCN1C2=CC=CC=C2N=C3C1=CC=CC3=O)CCC4C(=C)CCCC4(C)C |
| SMILES (Isomeric) | C/C(=C\CN1C2=CC=CC=C2N=C3C1=CC=CC3=O)/CC[C@@H]4C(=C)CCCC4(C)C |
| InChI | InChI=1S/C27H32N2O/c1-19(14-15-21-20(2)9-8-17-27(21,3)4)16-18-29-23-11-6-5-10-22(23)28-26-24(29)12-7-13-25(26)30/h5-7,10-13,16,21H,2,8-9,14-15,17-18H2,1,3-4H3/b19-16+/t21-/m1/s1 |
| InChI Key | APNRZHLOPQFNMR-WEIUTZTHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H32N2O |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.251463648 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 5-[(E)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl]phenazin-1-one |
| CHEMBL1967483 |
| SCHEMBL29690446 |
| NSC-625545 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9616 | 96.16% |
| Caco-2 | - | 0.7573 | 75.73% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7010 | 70.10% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8637 | 86.37% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9952 | 99.52% |
| P-glycoprotein inhibitior | + | 0.8437 | 84.37% |
| P-glycoprotein substrate | - | 0.6225 | 62.25% |
| CYP3A4 substrate | + | 0.6722 | 67.22% |
| CYP2C9 substrate | + | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | + | 0.5209 | 52.09% |
| CYP2C9 inhibition | - | 0.6583 | 65.83% |
| CYP2C19 inhibition | - | 0.6682 | 66.82% |
| CYP2D6 inhibition | - | 0.6868 | 68.68% |
| CYP1A2 inhibition | + | 0.5299 | 52.99% |
| CYP2C8 inhibition | + | 0.7389 | 73.89% |
| CYP inhibitory promiscuity | + | 0.7895 | 78.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5941 | 59.41% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9522 | 95.22% |
| Skin irritation | - | 0.7458 | 74.58% |
| Skin corrosion | - | 0.8896 | 88.96% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9281 | 92.81% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5447 | 54.47% |
| skin sensitisation | - | 0.7813 | 78.13% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6688 | 66.88% |
| Acute Oral Toxicity (c) | III | 0.6442 | 64.42% |
| Estrogen receptor binding | + | 0.6957 | 69.57% |
| Androgen receptor binding | + | 0.6298 | 62.98% |
| Thyroid receptor binding | + | 0.7853 | 78.53% |
| Glucocorticoid receptor binding | + | 0.8282 | 82.82% |
| Aromatase binding | + | 0.6881 | 68.81% |
| PPAR gamma | + | 0.8656 | 86.56% |
| Honey bee toxicity | - | 0.8315 | 83.15% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 | 96.71% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.62% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.18% | 92.51% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.75% | 91.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.52% | 83.82% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.00% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.20% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.79% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.74% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.71% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.01% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.61% | 89.63% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.59% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.74% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.52% | 96.39% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.96% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.04% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.97% | 97.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.86% | 96.25% |
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 | 5459126 |
| LOTUS | LTS0167605 |
| wikiData | Q105096575 |