Tambjamine C
| Internal ID | e79ff64c-a52f-4f63-be8b-b88b0926cd2a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | 1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-N-(2-methylpropyl)methanimine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H19N3O/c1-10(2)8-15-9-13-14(18-3)7-12(17-13)11-5-4-6-16-11/h4-7,9-10,16-17H,8H2,1-3H3 |
| InChI Key | HZQMJRAGKHISIU-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C14H19N3O |
| Molecular Weight | 245.32 g/mol |
| Exact Mass | 245.152812238 g/mol |
| Topological Polar Surface Area (TPSA) | 53.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| GK6LEE2TYC |
| 85850-02-8 |
| N-[(Z)-[3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene]methyl]-2-methyl-1-propanamine |
| 1-Propanamine, N-[(Z)-[3-methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene]methyl]-2-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9597 | 95.97% |
| Caco-2 | + | 0.7555 | 75.55% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8096 | 80.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8780 | 87.80% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5812 | 58.12% |
| P-glycoprotein inhibitior | - | 0.9016 | 90.16% |
| P-glycoprotein substrate | - | 0.5929 | 59.29% |
| CYP3A4 substrate | - | 0.5383 | 53.83% |
| CYP2C9 substrate | + | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.7652 | 76.52% |
| CYP3A4 inhibition | - | 0.7568 | 75.68% |
| CYP2C9 inhibition | - | 0.8345 | 83.45% |
| CYP2C19 inhibition | - | 0.6724 | 67.24% |
| CYP2D6 inhibition | - | 0.6637 | 66.37% |
| CYP1A2 inhibition | + | 0.6031 | 60.31% |
| CYP2C8 inhibition | - | 0.6051 | 60.51% |
| CYP inhibitory promiscuity | + | 0.5520 | 55.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8308 | 83.08% |
| Carcinogenicity (trinary) | Non-required | 0.5192 | 51.92% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | - | 0.6152 | 61.52% |
| Skin irritation | - | 0.7986 | 79.86% |
| Skin corrosion | - | 0.8469 | 84.69% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7019 | 70.19% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8364 | 83.64% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8696 | 86.96% |
| Acute Oral Toxicity (c) | III | 0.5794 | 57.94% |
| Estrogen receptor binding | + | 0.6807 | 68.07% |
| Androgen receptor binding | - | 0.7103 | 71.03% |
| Thyroid receptor binding | + | 0.7672 | 76.72% |
| Glucocorticoid receptor binding | - | 0.6259 | 62.59% |
| Aromatase binding | + | 0.8629 | 86.29% |
| PPAR gamma | - | 0.7360 | 73.60% |
| Honey bee toxicity | - | 0.8541 | 85.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.3903 | 39.03% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.74% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.52% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.36% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.87% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.57% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.65% | 97.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.22% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.22% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.06% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.55% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.51% | 83.10% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.27% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.76% | 94.75% |
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 | 135610509 |
| LOTUS | LTS0269615 |
| wikiData | Q104398018 |