Magnesidin
| Internal ID | b7ec69b9-3198-4d9e-b221-0b292a564de5 |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles |
| IUPAC Name | (2Z)-2-ethylidene-3-methyl-5-methylidene-1,4-bis(prop-1-en-2-yl)pyrrole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H19N/c1-8-13-11(6)14(9(2)3)12(7)15(13)10(4)5/h8H,2,4,7H2,1,3,5-6H3/b13-8- |
| InChI Key | DXDQPBOQGTZSTP-JYRVWZFOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H19N |
| Molecular Weight | 201.31 g/mol |
| Exact Mass | 201.151749610 g/mol |
| Topological Polar Surface Area (TPSA) | 3.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 52081-52-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | + | 0.6939 | 69.39% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3795 | 37.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8754 | 87.54% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9588 | 95.88% |
| P-glycoprotein inhibitior | - | 0.9054 | 90.54% |
| P-glycoprotein substrate | - | 0.9157 | 91.57% |
| CYP3A4 substrate | - | 0.5924 | 59.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8146 | 81.46% |
| CYP3A4 inhibition | - | 0.8945 | 89.45% |
| CYP2C9 inhibition | - | 0.5577 | 55.77% |
| CYP2C19 inhibition | + | 0.6049 | 60.49% |
| CYP2D6 inhibition | - | 0.8072 | 80.72% |
| CYP1A2 inhibition | + | 0.5389 | 53.89% |
| CYP2C8 inhibition | - | 0.9339 | 93.39% |
| CYP inhibitory promiscuity | + | 0.8820 | 88.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Warning | 0.4456 | 44.56% |
| Eye corrosion | - | 0.7150 | 71.50% |
| Eye irritation | + | 0.7550 | 75.50% |
| Skin irritation | + | 0.5080 | 50.80% |
| Skin corrosion | - | 0.8347 | 83.47% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4874 | 48.74% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6783 | 67.83% |
| skin sensitisation | - | 0.6893 | 68.93% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7868 | 78.68% |
| Acute Oral Toxicity (c) | III | 0.5639 | 56.39% |
| Estrogen receptor binding | - | 0.6118 | 61.18% |
| Androgen receptor binding | - | 0.8374 | 83.74% |
| Thyroid receptor binding | - | 0.6489 | 64.89% |
| Glucocorticoid receptor binding | - | 0.8626 | 86.26% |
| Aromatase binding | - | 0.6824 | 68.24% |
| PPAR gamma | - | 0.7972 | 79.72% |
| Honey bee toxicity | - | 0.9251 | 92.51% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9074 | 90.74% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.15% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.83% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589189 |
| LOTUS | LTS0142729 |
| wikiData | Q104990946 |