Imizoquin B
| Internal ID | 03c86ab4-fe20-48e4-8ffc-a2598143d3a4 |
| 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)-2-[[(2S,10bS)-8-hydroxy-2-(1H-indol-3-ylmethyl)-9-methoxy-3,7,10-trioxo-2,5,6,10b-tetrahydro-1H-imidazo[2,1-a]isoquinoline-5-carbonyl]amino]-5-hydroxy-4-(hydroxymethyl)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H30N4O10/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/h2-5,9,12,17-19,25,29-30,33-34,37H,6-8,10-11H2,1H3,(H,31,38)(H,40,41)/t17-,18-,19?,25-/m0/s1 |
| InChI Key | WNNUBADUWBMWKO-CSQDBYODSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H30N4O10 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.19619317 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -0.97 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8840 | 88.40% |
| Caco-2 | - | 0.9085 | 90.85% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4713 | 47.13% |
| OATP2B1 inhibitior | - | 0.7126 | 71.26% |
| OATP1B1 inhibitior | + | 0.8769 | 87.69% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.8264 | 82.64% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8905 | 89.05% |
| P-glycoprotein inhibitior | + | 0.6062 | 60.62% |
| P-glycoprotein substrate | + | 0.7379 | 73.79% |
| CYP3A4 substrate | + | 0.7217 | 72.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.9261 | 92.61% |
| CYP2C9 inhibition | - | 0.7858 | 78.58% |
| CYP2C19 inhibition | - | 0.8204 | 82.04% |
| CYP2D6 inhibition | - | 0.8395 | 83.95% |
| CYP1A2 inhibition | - | 0.7177 | 71.77% |
| CYP2C8 inhibition | - | 0.5760 | 57.60% |
| CYP inhibitory promiscuity | - | 0.7208 | 72.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5599 | 55.99% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9515 | 95.15% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5103 | 51.03% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5804 | 58.04% |
| skin sensitisation | - | 0.8623 | 86.23% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5656 | 56.56% |
| Acute Oral Toxicity (c) | III | 0.5368 | 53.68% |
| Estrogen receptor binding | + | 0.7255 | 72.55% |
| Androgen receptor binding | + | 0.6786 | 67.86% |
| Thyroid receptor binding | - | 0.5509 | 55.09% |
| Glucocorticoid receptor binding | + | 0.5454 | 54.54% |
| Aromatase binding | - | 0.4836 | 48.36% |
| PPAR gamma | + | 0.6746 | 67.46% |
| Honey bee toxicity | - | 0.7555 | 75.55% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.5951 | 59.51% |
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 | 99.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.98% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.54% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.54% | 94.45% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.34% | 92.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.02% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.59% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.42% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.94% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.69% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 87.45% | 97.50% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.00% | 96.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.65% | 91.49% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.97% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.35% | 85.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.95% | 95.83% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.61% | 98.59% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.65% | 94.50% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.39% | 97.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.31% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.68% | 97.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.88% | 88.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.50% | 96.00% |
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 | 146684533 |
| LOTUS | LTS0146808 |
| wikiData | Q105309188 |