Lucidimine E
| Internal ID | 849908c7-e471-4b57-bafc-a5d1da3ba5b1 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | methyl 2-(2,5-dihydroxyphenyl)pyridine-4-carboxylate |
| SMILES (Canonical) | COC(=O)C1=CC(=NC=C1)C2=C(C=CC(=C2)O)O |
| SMILES (Isomeric) | COC(=O)C1=CC(=NC=C1)C2=C(C=CC(=C2)O)O |
| InChI | InChI=1S/C13H11NO4/c1-18-13(17)8-4-5-14-11(6-8)10-7-9(15)2-3-12(10)16/h2-7,15-16H,1H3 |
| InChI Key | KKXVGIHRKXQVJC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H11NO4 |
| Molecular Weight | 245.23 g/mol |
| Exact Mass | 245.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 79.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | + | 0.7858 | 78.58% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.9231 | 92.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9173 | 91.73% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6713 | 67.13% |
| P-glycoprotein inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein substrate | - | 0.7510 | 75.10% |
| CYP3A4 substrate | - | 0.5072 | 50.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | - | 0.9042 | 90.42% |
| CYP2C9 inhibition | + | 0.7098 | 70.98% |
| CYP2C19 inhibition | - | 0.6894 | 68.94% |
| CYP2D6 inhibition | - | 0.7375 | 73.75% |
| CYP1A2 inhibition | - | 0.8468 | 84.68% |
| CYP2C8 inhibition | + | 0.7570 | 75.70% |
| CYP inhibitory promiscuity | + | 0.5200 | 52.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8754 | 87.54% |
| Carcinogenicity (trinary) | Non-required | 0.5909 | 59.09% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | + | 0.8665 | 86.65% |
| Skin irritation | - | 0.8143 | 81.43% |
| Skin corrosion | - | 0.9800 | 98.00% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5872 | 58.72% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9688 | 96.88% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5964 | 59.64% |
| Acute Oral Toxicity (c) | III | 0.4743 | 47.43% |
| Estrogen receptor binding | + | 0.7553 | 75.53% |
| Androgen receptor binding | + | 0.6214 | 62.14% |
| Thyroid receptor binding | + | 0.6598 | 65.98% |
| Glucocorticoid receptor binding | + | 0.8315 | 83.15% |
| Aromatase binding | + | 0.7498 | 74.98% |
| PPAR gamma | + | 0.5591 | 55.91% |
| Honey bee toxicity | - | 0.9449 | 94.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.6901 | 69.01% |
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 |
|---|---|---|---|---|
| CHEMBL2535 | P11166 | Glucose transporter | 95.36% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.09% | 91.49% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.72% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.75% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.49% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.79% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.47% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.90% | 99.15% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.40% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.93% | 98.95% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.48% | 97.53% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.40% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.80% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.70% | 94.00% |
| CHEMBL5014 | O43353 | Serine/threonine-protein kinase RIPK2 | 82.03% | 86.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.51% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.26% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.60% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683334 |
| LOTUS | LTS0160196 |
| wikiData | Q105142431 |