Akashin A
| Internal ID | 7f0479e3-47df-4352-a39c-31582397a3db |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines |
| IUPAC Name | 2-[1-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]-5-chloro-3-hydroxyindol-2-yl]-5-chloroindol-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H19Cl2N3O5/c1-8-15(25)20(30)21(31)22(32-8)27-14-5-3-10(24)7-12(14)19(29)17(27)16-18(28)11-6-9(23)2-4-13(11)26-16/h2-8,15,20-22,29-31H,25H2,1H3/t8-,15-,20+,21-,22+/m1/s1 |
| InChI Key | QEDDYPGFZGCYCZ-GJNYBBBISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H19Cl2N3O5 |
| Molecular Weight | 476.30 g/mol |
| Exact Mass | 475.0701761 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| 2-[1-[(2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]-5-chloro-3-hydroxyindol-2-yl]-5-chloroindol-3-one |
| 2-(1-((2S,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl)-5-chloro-3-hydroxyindol-2-yl)-5-chloroindol-3-one |
| RefChem:110370 |
| 428516-77-2 |
| SCHEMBL31065569 |
| CHEBI:199310 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8768 | 87.68% |
| Caco-2 | - | 0.8235 | 82.35% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.3316 | 33.16% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | + | 0.8526 | 85.26% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9567 | 95.67% |
| BSEP inhibitior | + | 0.8493 | 84.93% |
| P-glycoprotein inhibitior | - | 0.5462 | 54.62% |
| P-glycoprotein substrate | - | 0.5502 | 55.02% |
| CYP3A4 substrate | + | 0.6855 | 68.55% |
| CYP2C9 substrate | - | 0.8018 | 80.18% |
| CYP2D6 substrate | - | 0.8118 | 81.18% |
| CYP3A4 inhibition | - | 0.7446 | 74.46% |
| CYP2C9 inhibition | - | 0.8153 | 81.53% |
| CYP2C19 inhibition | - | 0.7306 | 73.06% |
| CYP2D6 inhibition | - | 0.8877 | 88.77% |
| CYP1A2 inhibition | - | 0.6239 | 62.39% |
| CYP2C8 inhibition | + | 0.4446 | 44.46% |
| CYP inhibitory promiscuity | - | 0.5966 | 59.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7157 | 71.57% |
| Carcinogenicity (trinary) | Non-required | 0.5116 | 51.16% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9630 | 96.30% |
| Skin irritation | - | 0.7887 | 78.87% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6930 | 69.30% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | - | 0.8627 | 86.27% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7322 | 73.22% |
| Acute Oral Toxicity (c) | III | 0.6501 | 65.01% |
| Estrogen receptor binding | + | 0.7473 | 74.73% |
| Androgen receptor binding | + | 0.5214 | 52.14% |
| Thyroid receptor binding | + | 0.6073 | 60.73% |
| Glucocorticoid receptor binding | + | 0.7310 | 73.10% |
| Aromatase binding | + | 0.6663 | 66.63% |
| PPAR gamma | + | 0.6896 | 68.96% |
| Honey bee toxicity | - | 0.8242 | 82.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5647 | 56.47% |
| Fish aquatic toxicity | + | 0.8272 | 82.72% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.73% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 95.35% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.25% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.13% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.68% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 90.31% | 80.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.24% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.18% | 91.49% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 90.14% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.78% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.94% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.66% | 89.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.25% | 96.77% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 86.18% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.14% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.30% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.19% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.64% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.78% | 93.10% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.24% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.09% | 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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| PubChem | 135501722 |
| LOTUS | LTS0100584 |
| wikiData | Q75065248 |