Inosamycin D
| Internal ID | e61e4d41-83f7-45ad-b574-878212fd283f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | (2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-6-amino-2-[(2S,3R,4S,5R)-4-[(2R,3S,4S,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxycyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H44N4O15/c24-2-7-13(32)15(34)10(26)21(37-7)40-18-5(25)1-6(30)12(31)20(18)42-23-17(36)19(9(4-29)39-23)41-22-11(27)16(35)14(33)8(3-28)38-22/h5-23,28-36H,1-4,24-27H2/t5-,6+,7+,8+,9+,10+,11-,12-,13+,14-,15+,16-,17+,18+,19+,20+,21+,22+,23-/m0/s1 |
| InChI Key | ZMRHISCREAEQQW-MXESDJFFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H44N4O15 |
| Molecular Weight | 616.60 g/mol |
| Exact Mass | 616.28031671 g/mol |
| Topological Polar Surface Area (TPSA) | 342.00 Ų |
| XlogP | -8.50 |
| Atomic LogP (AlogP) | -8.83 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 9 |
| (2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-6-amino-2-[(2S,3R,4S,5R)-4-[(2R,3S,4S,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxycyclohexyl]oxy-2-(aminomethyl)oxane-3,4-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9618 | 96.18% |
| Caco-2 | - | 0.8902 | 89.02% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.9857 | 98.57% |
| Subcellular localzation | Lysosomes | 0.5035 | 50.35% |
| OATP2B1 inhibitior | - | 0.8640 | 86.40% |
| OATP1B1 inhibitior | + | 0.9375 | 93.75% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9083 | 90.83% |
| P-glycoprotein inhibitior | - | 0.8834 | 88.34% |
| P-glycoprotein substrate | - | 0.8504 | 85.04% |
| CYP3A4 substrate | + | 0.5570 | 55.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7688 | 76.88% |
| CYP3A4 inhibition | - | 0.9717 | 97.17% |
| CYP2C9 inhibition | - | 0.9162 | 91.62% |
| CYP2C19 inhibition | - | 0.9058 | 90.58% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.9235 | 92.35% |
| CYP2C8 inhibition | - | 0.7411 | 74.11% |
| CYP inhibitory promiscuity | - | 0.8784 | 87.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6568 | 65.68% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | - | 0.7974 | 79.74% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8261 | 82.61% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9401 | 94.01% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8375 | 83.75% |
| Acute Oral Toxicity (c) | IV | 0.5678 | 56.78% |
| Estrogen receptor binding | - | 0.4916 | 49.16% |
| Androgen receptor binding | - | 0.6929 | 69.29% |
| Thyroid receptor binding | + | 0.5274 | 52.74% |
| Glucocorticoid receptor binding | - | 0.5128 | 51.28% |
| Aromatase binding | + | 0.5429 | 54.29% |
| PPAR gamma | + | 0.6079 | 60.79% |
| Honey bee toxicity | - | 0.6320 | 63.20% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.9716 | 97.16% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.54% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.83% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.31% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.02% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.85% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.45% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.36% | 97.29% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.34% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.09% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.08% | 86.92% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.81% | 82.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.63% | 95.89% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 80.16% | 91.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10394038 |
| LOTUS | LTS0197927 |
| wikiData | Q105379692 |