5-(3,7-Dimethylocta-2,6-dienyl)-2-oxo-3-phenylfuro[2,3-b]phenazine-11-carboxylic acid
| Internal ID | 134834b3-3b8e-469b-8564-ef042e709f0d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 5-(3,7-dimethylocta-2,6-dienyl)-2-oxo-3-phenylfuro[2,3-b]phenazine-11-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H28N2O4/c1-19(2)10-9-11-20(3)16-17-33-24-15-8-7-14-23(24)32-28-25(33)18-22-26(21-12-5-4-6-13-21)31(36)37-29(22)27(28)30(34)35/h4-8,10,12-16,18H,9,11,17H2,1-3H3,(H,34,35) |
| InChI Key | BHHZMNGABXTHMA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H28N2O4 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 7.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 5-(3,7-Dimethylocta-2,6-dienyl)-2-oxo-3-phenylfuro[2,3-b]phenazine-11-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5-37-dimethylocta-26-dienyl-2-oxo-3-phenylfuro23-bphenazine-11-carboxylic-acid.jpg "2D Structure of 5-(3,7-Dimethylocta-2,6-dienyl)-2-oxo-3-phenylfuro[2,3-b]phenazine-11-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9305 | 93.05% |
| Caco-2 | - | 0.8366 | 83.66% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7878 | 78.78% |
| OATP2B1 inhibitior | - | 0.7102 | 71.02% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.8936 | 89.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9789 | 97.89% |
| P-glycoprotein inhibitior | + | 0.8712 | 87.12% |
| P-glycoprotein substrate | - | 0.5871 | 58.71% |
| CYP3A4 substrate | + | 0.6126 | 61.26% |
| CYP2C9 substrate | - | 0.6277 | 62.77% |
| CYP2D6 substrate | - | 0.9088 | 90.88% |
| CYP3A4 inhibition | - | 0.5455 | 54.55% |
| CYP2C9 inhibition | - | 0.6736 | 67.36% |
| CYP2C19 inhibition | - | 0.6912 | 69.12% |
| CYP2D6 inhibition | - | 0.7988 | 79.88% |
| CYP1A2 inhibition | + | 0.5116 | 51.16% |
| CYP2C8 inhibition | + | 0.7832 | 78.32% |
| CYP inhibitory promiscuity | - | 0.6173 | 61.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5605 | 56.05% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9143 | 91.43% |
| Skin irritation | - | 0.7914 | 79.14% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8496 | 84.96% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.8688 | 86.88% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7370 | 73.70% |
| Estrogen receptor binding | + | 0.8660 | 86.60% |
| Androgen receptor binding | + | 0.7872 | 78.72% |
| Thyroid receptor binding | + | 0.6925 | 69.25% |
| Glucocorticoid receptor binding | + | 0.8464 | 84.64% |
| Aromatase binding | + | 0.7222 | 72.22% |
| PPAR gamma | + | 0.8438 | 84.38% |
| Honey bee toxicity | - | 0.8507 | 85.07% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.75% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.20% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.17% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.02% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.94% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.64% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.57% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.86% | 87.67% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 91.22% | 95.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.52% | 83.57% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.91% | 93.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.06% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.33% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.74% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.96% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.03% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.93% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.07% | 94.00% |
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 | 162968539 |
| LOTUS | LTS0214620 |
| wikiData | Q104935981 |