2-[Hydroxy-(6-methoxycarbonylphenazin-1-yl)methyl]nonanoic acid
| Internal ID | 9d24b8c8-60cf-4c92-a833-40027a24ab58 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 2-[hydroxy-(6-methoxycarbonylphenazin-1-yl)methyl]nonanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28N2O5/c1-3-4-5-6-7-10-17(23(28)29)22(27)15-11-8-13-18-20(15)25-19-14-9-12-16(21(19)26-18)24(30)31-2/h8-9,11-14,17,22,27H,3-7,10H2,1-2H3,(H,28,29) |
| InChI Key | XYORNYZVPHCJQE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28N2O5 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.19982200 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[Hydroxy-(6-methoxycarbonylphenazin-1-yl)methyl]nonanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-6-methoxycarbonylphenazin-1-ylmethylnonanoic-acid.jpg "2D Structure of 2-[Hydroxy-(6-methoxycarbonylphenazin-1-yl)methyl]nonanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8860 | 88.60% |
| Caco-2 | - | 0.8285 | 82.85% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7140 | 71.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.9223 | 92.23% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9654 | 96.54% |
| P-glycoprotein inhibitior | + | 0.6863 | 68.63% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5855 | 58.55% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8925 | 89.25% |
| CYP3A4 inhibition | - | 0.9037 | 90.37% |
| CYP2C9 inhibition | - | 0.7761 | 77.61% |
| CYP2C19 inhibition | - | 0.7838 | 78.38% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | - | 0.6437 | 64.37% |
| CYP2C8 inhibition | + | 0.6620 | 66.20% |
| CYP inhibitory promiscuity | - | 0.6864 | 68.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7013 | 70.13% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9577 | 95.77% |
| Skin irritation | - | 0.8182 | 81.82% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5361 | 53.61% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8983 | 89.83% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6290 | 62.90% |
| Estrogen receptor binding | + | 0.7144 | 71.44% |
| Androgen receptor binding | + | 0.7101 | 71.01% |
| Thyroid receptor binding | - | 0.5762 | 57.62% |
| Glucocorticoid receptor binding | + | 0.6460 | 64.60% |
| Aromatase binding | - | 0.5581 | 55.81% |
| PPAR gamma | - | 0.5216 | 52.16% |
| Honey bee toxicity | - | 0.9543 | 95.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5444 | 54.44% |
| Fish aquatic toxicity | + | 0.9560 | 95.60% |
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 | 99.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.63% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.31% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.10% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.86% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.30% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.73% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.92% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.13% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.19% | 95.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.62% | 93.04% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.97% | 93.31% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.85% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.70% | 100.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.83% | 81.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.60% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.46% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814589 |
| LOTUS | LTS0114092 |
| wikiData | Q104201464 |