Magnesidin A anion
| Internal ID | 5de73259-beaa-40be-a506-c0b82baf5d3f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides |
| IUPAC Name | (5Z)-1-acetyl-5-ethylidene-4-hydroxy-3-octanoylpyrrol-2-one |
| SMILES (Canonical) | CCCCCCCC(=O)C1=C(C(=CC)N(C1=O)C(=O)C)O |
| SMILES (Isomeric) | CCCCCCCC(=O)C1=C(/C(=C/C)/N(C1=O)C(=O)C)O |
| InChI | InChI=1S/C16H23NO4/c1-4-6-7-8-9-10-13(19)14-15(20)12(5-2)17(11(3)18)16(14)21/h5,20H,4,6-10H2,1-3H3/b12-5- |
| InChI Key | KVUSAHYINQEOIX-XGICHPGQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H23NO4 |
| Molecular Weight | 293.36 g/mol |
| Exact Mass | 293.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 74.70 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| (5Z)-1-acetyl-5-ethylidene-4-hydroxy-3-octanoylpyrrol-2-one |
| RefChem:155155 |
| CHEBI:206761 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9097 | 90.97% |
| Caco-2 | + | 0.7847 | 78.47% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6147 | 61.47% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.8243 | 82.43% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6572 | 65.72% |
| BSEP inhibitior | - | 0.6212 | 62.12% |
| P-glycoprotein inhibitior | - | 0.9133 | 91.33% |
| P-glycoprotein substrate | - | 0.6876 | 68.76% |
| CYP3A4 substrate | - | 0.5468 | 54.68% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| CYP3A4 inhibition | - | 0.7463 | 74.63% |
| CYP2C9 inhibition | - | 0.7616 | 76.16% |
| CYP2C19 inhibition | - | 0.6700 | 67.00% |
| CYP2D6 inhibition | - | 0.8980 | 89.80% |
| CYP1A2 inhibition | - | 0.6957 | 69.57% |
| CYP2C8 inhibition | - | 0.8472 | 84.72% |
| CYP inhibitory promiscuity | - | 0.7994 | 79.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5329 | 53.29% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.6565 | 65.65% |
| Skin irritation | - | 0.7483 | 74.83% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5160 | 51.60% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5898 | 58.98% |
| skin sensitisation | - | 0.8611 | 86.11% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7212 | 72.12% |
| Acute Oral Toxicity (c) | III | 0.6665 | 66.65% |
| Estrogen receptor binding | - | 0.6611 | 66.11% |
| Androgen receptor binding | - | 0.4891 | 48.91% |
| Thyroid receptor binding | - | 0.6913 | 69.13% |
| Glucocorticoid receptor binding | + | 0.5789 | 57.89% |
| Aromatase binding | - | 0.6349 | 63.49% |
| PPAR gamma | + | 0.7671 | 76.71% |
| Honey bee toxicity | - | 0.9649 | 96.49% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7918 | 79.18% |
| Fish aquatic toxicity | + | 0.8966 | 89.66% |
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 | 96.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.23% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.37% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.21% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.70% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.31% | 85.94% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.78% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.66% | 97.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.63% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.12% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.34% | 99.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.04% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54686801 |
| LOTUS | LTS0032415 |
| wikiData | Q77515482 |