(1R,2S,3S,4S,5R,6S)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol
| Internal ID | 294a1f86-1803-44f0-abc6-191f55070d25 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Aminocyclitols and derivatives > Aminocyclitols |
| IUPAC Name | (1R,2S,3S,4S,5R,6S)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3,5-tetrol |
| SMILES (Canonical) | C(C1C(C(C(C(C1O)O)O)N)O)O |
| SMILES (Isomeric) | C([C@H]1[C@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)N)O)O |
| InChI | InChI=1S/C7H15NO5/c8-3-4(10)2(1-9)5(11)7(13)6(3)12/h2-7,9-13H,1,8H2/t2-,3-,4+,5+,6-,7-/m0/s1 |
| InChI Key | LURCPWRLSXIJSZ-DBTJYCMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H15NO5 |
| Molecular Weight | 193.20 g/mol |
| Exact Mass | 193.09502258 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -3.20 |
| Atomic LogP (AlogP) | -3.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5996 | 59.96% |
| Caco-2 | - | 0.9850 | 98.50% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4366 | 43.66% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9692 | 96.92% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9770 | 97.70% |
| P-glycoprotein inhibitior | - | 0.9770 | 97.70% |
| P-glycoprotein substrate | - | 0.9743 | 97.43% |
| CYP3A4 substrate | - | 0.7305 | 73.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3485 | 34.85% |
| CYP3A4 inhibition | - | 0.9342 | 93.42% |
| CYP2C9 inhibition | - | 0.8947 | 89.47% |
| CYP2C19 inhibition | - | 0.8871 | 88.71% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.7885 | 78.85% |
| CYP2C8 inhibition | - | 0.9543 | 95.43% |
| CYP inhibitory promiscuity | - | 0.9585 | 95.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9123 | 91.23% |
| Carcinogenicity (trinary) | Non-required | 0.7490 | 74.90% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.9794 | 97.94% |
| Skin irritation | - | 0.7737 | 77.37% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6838 | 68.38% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6930 | 69.30% |
| skin sensitisation | - | 0.7736 | 77.36% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5378 | 53.78% |
| Acute Oral Toxicity (c) | III | 0.5105 | 51.05% |
| Estrogen receptor binding | - | 0.9014 | 90.14% |
| Androgen receptor binding | - | 0.8252 | 82.52% |
| Thyroid receptor binding | - | 0.6461 | 64.61% |
| Glucocorticoid receptor binding | - | 0.7309 | 73.09% |
| Aromatase binding | - | 0.8694 | 86.94% |
| PPAR gamma | - | 0.8153 | 81.53% |
| Honey bee toxicity | - | 0.8230 | 82.30% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.9179 | 91.79% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.16% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.02% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.33% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.64% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.65% | 86.92% |
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 | 100967014 |
| LOTUS | LTS0185390 |
| wikiData | Q105157590 |