Istamycin B1
| Internal ID | 36f9ae29-94b8-4b39-80e1-22e0feef2634 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | N-[(1S,2R,3R,4R,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1 |
| InChI Key | IHPJPQIRNONWGH-WLWVOYFZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H35N5O6 |
| Molecular Weight | 417.50 g/mol |
| Exact Mass | 417.25873385 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -2.90 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| CHEBI:81443 |
| C17992 |
| Q27155375 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9546 | 95.46% |
| Caco-2 | - | 0.7992 | 79.92% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5654 | 56.54% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8754 | 87.54% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5695 | 56.95% |
| P-glycoprotein inhibitior | - | 0.6595 | 65.95% |
| P-glycoprotein substrate | - | 0.5293 | 52.93% |
| CYP3A4 substrate | + | 0.7019 | 70.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7881 | 78.81% |
| CYP3A4 inhibition | - | 0.8973 | 89.73% |
| CYP2C9 inhibition | - | 0.8804 | 88.04% |
| CYP2C19 inhibition | - | 0.9073 | 90.73% |
| CYP2D6 inhibition | - | 0.8732 | 87.32% |
| CYP1A2 inhibition | - | 0.9545 | 95.45% |
| CYP2C8 inhibition | - | 0.5862 | 58.62% |
| CYP inhibitory promiscuity | - | 0.9668 | 96.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6106 | 61.06% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9820 | 98.20% |
| Skin irritation | - | 0.7730 | 77.30% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.6264 | 62.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5275 | 52.75% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6585 | 65.85% |
| skin sensitisation | - | 0.8882 | 88.82% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5759 | 57.59% |
| Acute Oral Toxicity (c) | III | 0.6342 | 63.42% |
| Estrogen receptor binding | + | 0.6062 | 60.62% |
| Androgen receptor binding | - | 0.7103 | 71.03% |
| Thyroid receptor binding | + | 0.6577 | 65.77% |
| Glucocorticoid receptor binding | + | 0.5911 | 59.11% |
| Aromatase binding | + | 0.5479 | 54.79% |
| PPAR gamma | + | 0.5912 | 59.12% |
| Honey bee toxicity | - | 0.7162 | 71.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.8292 | 82.92% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.13% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.20% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 92.01% | 96.01% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.80% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.69% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.35% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.26% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.56% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.46% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.19% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.22% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.86% | 91.19% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.64% | 95.58% |
| CHEMBL5028 | O14672 | ADAM10 | 84.14% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.79% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.05% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.68% | 93.18% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.27% | 97.53% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 82.16% | 98.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.27% | 90.71% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 81.06% | 91.83% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.52% | 92.98% |
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 | 46174028 |
| LOTUS | LTS0151648 |
| wikiData | Q27155375 |