Isonaamine B
| Internal ID | a2314b2e-de91-4780-bca8-825b2399f389 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 4-[[2-imino-4-[(4-methoxyphenyl)methyl]-3-methylimidazol-1-yl]methyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21N3O2/c1-21-16(11-14-5-9-18(24-2)10-6-14)13-22(19(21)20)12-15-3-7-17(23)8-4-15/h3-10,13,20,23H,11-12H2,1-2H3 |
| InChI Key | JIBAGYXFZSHPGG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H21N3O2 |
| Molecular Weight | 323.40 g/mol |
| Exact Mass | 323.16337692 g/mol |
| Topological Polar Surface Area (TPSA) | 59.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL446859 |
| 4-[[2-imino-4-[(4-methoxyphenyl)methyl]-3-methylimidazol-1-yl]methyl]phenol |
| 4-[[2-imino-4-[(4-methoxyphenyl)methyl]-3-methyl-imidazol-1-yl]methyl]phenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9609 | 96.09% |
| Caco-2 | + | 0.7398 | 73.98% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5674 | 56.74% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8516 | 85.16% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9705 | 97.05% |
| P-glycoprotein inhibitior | - | 0.6849 | 68.49% |
| P-glycoprotein substrate | - | 0.7116 | 71.16% |
| CYP3A4 substrate | + | 0.5286 | 52.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7647 | 76.47% |
| CYP3A4 inhibition | + | 0.8051 | 80.51% |
| CYP2C9 inhibition | - | 0.6775 | 67.75% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | + | 0.6980 | 69.80% |
| CYP1A2 inhibition | - | 0.5514 | 55.14% |
| CYP2C8 inhibition | - | 0.5877 | 58.77% |
| CYP inhibitory promiscuity | + | 0.6394 | 63.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5321 | 53.21% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9064 | 90.64% |
| Skin irritation | - | 0.7804 | 78.04% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7569 | 75.69% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8622 | 86.22% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6420 | 64.20% |
| Acute Oral Toxicity (c) | III | 0.6630 | 66.30% |
| Estrogen receptor binding | + | 0.9047 | 90.47% |
| Androgen receptor binding | + | 0.7857 | 78.57% |
| Thyroid receptor binding | + | 0.8596 | 85.96% |
| Glucocorticoid receptor binding | + | 0.8062 | 80.62% |
| Aromatase binding | + | 0.7632 | 76.32% |
| PPAR gamma | + | 0.7539 | 75.39% |
| Honey bee toxicity | - | 0.8764 | 87.64% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8938 | 89.38% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.09% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.84% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.81% | 90.00% |
| CHEMBL240 | Q12809 | HERG | 91.75% | 89.76% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.24% | 86.92% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.34% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.31% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.83% | 93.40% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.33% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.84% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.31% | 99.15% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.19% | 93.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.69% | 95.89% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 80.44% | 96.74% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.12% | 96.95% |
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 | 478880 |
| LOTUS | LTS0264928 |
| wikiData | Q105324979 |