N,N'-Bis(aminoiminomethyl)-4-O-[2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-alpha-L-lyxofuranosyl]-D-streptamine
| Internal ID | 4866468a-3f35-4bb7-9069-0dad71fc84c7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | 2-[3-(diaminomethylideneamino)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28) |
| InChI Key | OFNXOACBUMGOPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H39N7O13 |
| Molecular Weight | 597.60 g/mol |
| Exact Mass | 597.26058432 g/mol |
| Topological Polar Surface Area (TPSA) | 357.00 Ų |
| XlogP | -8.50 |
| Atomic LogP (AlogP) | -9.19 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of N,N'-Bis(aminoiminomethyl)-4-O-[2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-alpha-L-lyxofuranosyl]-D-streptamine](https://plantaedb.com/storage/docs/compounds/2023/11/ba551ea0-8811-11ee-9796-e559ee805457.jpg "2D Structure of N,N'-Bis(aminoiminomethyl)-4-O-[2-O-(2-deoxy-2-methylamino-alpha-L-glucopyranosyl)-3-C-formyl-alpha-L-lyxofuranosyl]-D-streptamine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9706 | 97.06% |
| Caco-2 | - | 0.8720 | 87.20% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.9286 | 92.86% |
| Subcellular localzation | Lysosomes | 0.4502 | 45.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9231 | 92.31% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8460 | 84.60% |
| P-glycoprotein inhibitior | - | 0.8505 | 85.05% |
| P-glycoprotein substrate | - | 0.5936 | 59.36% |
| CYP3A4 substrate | + | 0.6286 | 62.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8170 | 81.70% |
| CYP3A4 inhibition | - | 0.9117 | 91.17% |
| CYP2C9 inhibition | - | 0.8885 | 88.85% |
| CYP2C19 inhibition | - | 0.8779 | 87.79% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.8851 | 88.51% |
| CYP2C8 inhibition | - | 0.6615 | 66.15% |
| CYP inhibitory promiscuity | - | 0.8753 | 87.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5754 | 57.54% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.7900 | 79.00% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6953 | 69.53% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | + | 0.8300 | 83.00% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7532 | 75.32% |
| Acute Oral Toxicity (c) | IV | 0.5400 | 54.00% |
| Estrogen receptor binding | + | 0.7311 | 73.11% |
| Androgen receptor binding | - | 0.5884 | 58.84% |
| Thyroid receptor binding | + | 0.5642 | 56.42% |
| Glucocorticoid receptor binding | + | 0.5912 | 59.12% |
| Aromatase binding | + | 0.6866 | 68.66% |
| PPAR gamma | + | 0.6544 | 65.44% |
| Honey bee toxicity | - | 0.6194 | 61.94% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.9329 | 93.29% |
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 | 98.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.87% | 96.61% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.52% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.24% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.99% | 89.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.60% | 83.57% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.30% | 94.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.16% | 96.21% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 87.44% | 97.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.73% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.72% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.25% | 96.00% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 82.35% | 91.83% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.30% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.78% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.76% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.52% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.45% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.29% | 95.83% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.08% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.55% | 92.88% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.26% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21902529 |
| LOTUS | LTS0054889 |
| wikiData | Q104193327 |