(3Z)-3-[cyano(phenyl)methylidene]-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-10H-phenazine-1-carboxylic acid
| Internal ID | 2df3cee7-22b8-46de-83c1-72ea73d9e1fe |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | (3Z)-3-[cyano(phenyl)methylidene]-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-10H-phenazine-1-carboxylic acid |
| SMILES (Canonical) | CC(=CCCC(=CCN1C2=CC=CC=C2NC3=C(C(=O)C(=C(C#N)C4=CC=CC=C4)C=C31)C(=O)O)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CN1C2=CC=CC=C2NC3=C(C(=O)/C(=C(\C#N)/C4=CC=CC=C4)/C=C31)C(=O)O)/C)C |
| InChI | InChI=1S/C31H29N3O3/c1-20(2)10-9-11-21(3)16-17-34-26-15-8-7-14-25(26)33-29-27(34)18-23(30(35)28(29)31(36)37)24(19-32)22-12-5-4-6-13-22/h4-8,10,12-16,18,33H,9,11,17H2,1-3H3,(H,36,37)/b21-16+,24-23+ |
| InChI Key | OUFOYESJSNKGDB-BUUFFXLRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H29N3O3 |
| Molecular Weight | 491.60 g/mol |
| Exact Mass | 491.22089180 g/mol |
| Topological Polar Surface Area (TPSA) | 93.40 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (3Z)-3-[cyano(phenyl)methylidene]-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-10H-phenazine-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7e4621a0-8138-11ee-97b4-4744bfcd7ad0.jpg "2D Structure of (3Z)-3-[cyano(phenyl)methylidene]-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-oxo-10H-phenazine-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7690 | 76.90% |
| Caco-2 | - | 0.7971 | 79.71% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7404 | 74.04% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9917 | 99.17% |
| P-glycoprotein inhibitior | + | 0.9068 | 90.68% |
| P-glycoprotein substrate | - | 0.6019 | 60.19% |
| CYP3A4 substrate | + | 0.6148 | 61.48% |
| CYP2C9 substrate | - | 0.5875 | 58.75% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.8045 | 80.45% |
| CYP2C9 inhibition | - | 0.7596 | 75.96% |
| CYP2C19 inhibition | - | 0.7085 | 70.85% |
| CYP2D6 inhibition | - | 0.7845 | 78.45% |
| CYP1A2 inhibition | + | 0.5495 | 54.95% |
| CYP2C8 inhibition | + | 0.5261 | 52.61% |
| CYP inhibitory promiscuity | - | 0.6504 | 65.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5982 | 59.82% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9221 | 92.21% |
| Skin irritation | - | 0.7674 | 76.74% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8379 | 83.79% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8535 | 85.35% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6429 | 64.29% |
| Acute Oral Toxicity (c) | III | 0.6717 | 67.17% |
| Estrogen receptor binding | + | 0.7791 | 77.91% |
| Androgen receptor binding | + | 0.8273 | 82.73% |
| Thyroid receptor binding | + | 0.6736 | 67.36% |
| Glucocorticoid receptor binding | + | 0.8124 | 81.24% |
| Aromatase binding | + | 0.6135 | 61.35% |
| PPAR gamma | + | 0.8715 | 87.15% |
| Honey bee toxicity | - | 0.8020 | 80.20% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.96% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.89% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.76% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.45% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.08% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.20% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.14% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.75% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.55% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.33% | 94.08% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.63% | 92.08% |
| CHEMBL5028 | O14672 | ADAM10 | 84.06% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.32% | 93.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.16% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101648998 |
| LOTUS | LTS0106197 |
| wikiData | Q105200026 |