2''-Formimidoylistamycin A
| Internal ID | 7f765d49-e312-4475-b75a-cb72d331f1a2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | N-[4-amino-6-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-3-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-13-6-12(21)17(27-3)16(26)15(13)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23) |
| InChI Key | YHLFRQHBLKQPRR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H36N6O5 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.27471827 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -2.66 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| 81202-83-7 |
| N-[4-amino-6-[3-amino-6-(methylaminomethyl)oxan-2-yl]oxy-2-hydroxy-3-methoxycyclohexyl]-2-(aminomethylideneamino)-N-methylacetamide |
| DTXSID901001840 |
| 5-Amino-3-hydroxy-2-{[N-(iminomethyl)glycyl](methyl)amino}-4-methoxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-(methylamino)hexopyranoside |
| L-chiro-Inositol, 4-amino-3-O-(2-amino-2,3,4,6-tetradeoxy-6-(methylamino)-alpha-D-erythro-hexopyranosyl)-1,4,5-trideoxy-1-((((iminomethyl)amino)acetyl)methylamino)-6-O-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9400 | 94.00% |
| Caco-2 | - | 0.7662 | 76.62% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.6460 | 64.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4679 | 46.79% |
| P-glycoprotein inhibitior | - | 0.6539 | 65.39% |
| P-glycoprotein substrate | - | 0.5305 | 53.05% |
| CYP3A4 substrate | + | 0.7044 | 70.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8073 | 80.73% |
| CYP3A4 inhibition | - | 0.9297 | 92.97% |
| CYP2C9 inhibition | - | 0.8621 | 86.21% |
| CYP2C19 inhibition | - | 0.8803 | 88.03% |
| CYP2D6 inhibition | - | 0.8284 | 82.84% |
| CYP1A2 inhibition | - | 0.9272 | 92.72% |
| CYP2C8 inhibition | + | 0.4624 | 46.24% |
| CYP inhibitory promiscuity | - | 0.9598 | 95.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6251 | 62.51% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9815 | 98.15% |
| Skin irritation | - | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5956 | 59.56% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5337 | 53.37% |
| skin sensitisation | - | 0.8505 | 85.05% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6095 | 60.95% |
| Acute Oral Toxicity (c) | III | 0.6193 | 61.93% |
| Estrogen receptor binding | + | 0.6598 | 65.98% |
| Androgen receptor binding | - | 0.6957 | 69.57% |
| Thyroid receptor binding | + | 0.6973 | 69.73% |
| Glucocorticoid receptor binding | - | 0.5399 | 53.99% |
| Aromatase binding | + | 0.5369 | 53.69% |
| PPAR gamma | + | 0.5204 | 52.04% |
| Honey bee toxicity | - | 0.6445 | 64.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.8766 | 87.66% |
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 | 99.58% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.17% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.87% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.17% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.15% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.58% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.74% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.45% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.52% | 96.77% |
| CHEMBL204 | P00734 | Thrombin | 85.93% | 96.01% |
| CHEMBL5028 | O14672 | ADAM10 | 85.12% | 97.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.62% | 96.21% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.56% | 97.47% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.28% | 97.53% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.96% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.20% | 95.58% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.64% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.73% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.04% | 98.95% |
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 | 196189 |
| LOTUS | LTS0024983 |
| wikiData | Q82995855 |