Imizoquin D
| Internal ID | df159c08-4637-4bad-9c8c-e3a0ebfc405d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids > N-acyl-L-alpha-amino acids |
| IUPAC Name | (2S)-5-hydroxy-4-(hydroxymethyl)-2-[[3,7,8,10-tetrahydroxy-2-(indol-3-ylidenemethyl)-9-methoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-5-carbonyl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H28N4O10/c1-42-24-22(36)20-15(21(35)23(24)37)8-19(26(38)31-18(28(40)41)6-12(10-33)11-34)32-25(20)30-17(27(32)39)7-13-9-29-16-5-3-2-4-14(13)16/h2-5,7,9,12,18-19,33-37,39H,6,8,10-11H2,1H3,(H,31,38)(H,40,41)/t18-,19?/m0/s1 |
| InChI Key | YUQWCTIQZZQAKE-OYKVQYDMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H28N4O10 |
| Molecular Weight | 580.50 g/mol |
| Exact Mass | 580.18054310 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8173 | 81.73% |
| Caco-2 | - | 0.9098 | 90.98% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Nucleus | 0.4668 | 46.68% |
| OATP2B1 inhibitior | - | 0.7090 | 70.90% |
| OATP1B1 inhibitior | + | 0.8389 | 83.89% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.8246 | 82.46% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9070 | 90.70% |
| P-glycoprotein inhibitior | + | 0.6368 | 63.68% |
| P-glycoprotein substrate | + | 0.6498 | 64.98% |
| CYP3A4 substrate | + | 0.7030 | 70.30% |
| CYP2C9 substrate | - | 0.7991 | 79.91% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | - | 0.8704 | 87.04% |
| CYP2C9 inhibition | - | 0.7384 | 73.84% |
| CYP2C19 inhibition | - | 0.7927 | 79.27% |
| CYP2D6 inhibition | - | 0.8000 | 80.00% |
| CYP1A2 inhibition | - | 0.7226 | 72.26% |
| CYP2C8 inhibition | + | 0.6983 | 69.83% |
| CYP inhibitory promiscuity | - | 0.7389 | 73.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6081 | 60.81% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | - | 0.7768 | 77.68% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3979 | 39.79% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6019 | 60.19% |
| skin sensitisation | - | 0.8588 | 85.88% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7764 | 77.64% |
| Acute Oral Toxicity (c) | III | 0.6159 | 61.59% |
| Estrogen receptor binding | + | 0.7496 | 74.96% |
| Androgen receptor binding | + | 0.7158 | 71.58% |
| Thyroid receptor binding | + | 0.5514 | 55.14% |
| Glucocorticoid receptor binding | + | 0.5826 | 58.26% |
| Aromatase binding | + | 0.6539 | 65.39% |
| PPAR gamma | + | 0.6737 | 67.37% |
| Honey bee toxicity | - | 0.7798 | 77.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6433 | 64.33% |
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 | 99.33% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.09% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.18% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.15% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.50% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.11% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.19% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.39% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.77% | 91.49% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.10% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 86.95% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.95% | 90.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.70% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.26% | 98.75% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 83.51% | 92.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.25% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.72% | 100.00% |
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 | 146684535 |
| LOTUS | LTS0023555 |
| wikiData | Q105364416 |