(1S,3R,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,3-diol
| Internal ID | 24789ad0-eff0-4a22-bda9-ba6e4628380f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | (1S,3R,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,3-diol |
| SMILES (Canonical) | C1C(C(CC(C1N)O)O)CO |
| SMILES (Isomeric) | C1[C@@H]([C@H](C[C@H]([C@H]1N)O)O)CO |
| InChI | InChI=1S/C7H15NO3/c8-5-1-4(3-9)6(10)2-7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6+,7-/m1/s1 |
| InChI Key | FFRMLFVGYPMNPT-JRTVQGFMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H15NO3 |
| Molecular Weight | 161.20 g/mol |
| Exact Mass | 161.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 100157-27-5 |
| (1S,3R,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,3-diol |
| DTXSID90905232 |
| CHEBI:189216 |
| 4-amino-6-(hydroxymethyl)cyclohexane-1,3-diol |
| 1,3-Cyclohexanediol, 4-amino-6-(hydroxymethyl)-, (1S-(1alpha,3alpha,4alpha,6beta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8542 | 85.42% |
| Caco-2 | - | 0.9315 | 93.15% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5190 | 51.90% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9739 | 97.39% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9700 | 97.00% |
| P-glycoprotein inhibitior | - | 0.9817 | 98.17% |
| P-glycoprotein substrate | - | 0.9245 | 92.45% |
| CYP3A4 substrate | - | 0.6892 | 68.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4465 | 44.65% |
| CYP3A4 inhibition | - | 0.9346 | 93.46% |
| CYP2C9 inhibition | - | 0.9431 | 94.31% |
| CYP2C19 inhibition | - | 0.8918 | 89.18% |
| CYP2D6 inhibition | - | 0.8600 | 86.00% |
| CYP1A2 inhibition | - | 0.8456 | 84.56% |
| CYP2C8 inhibition | - | 0.9557 | 95.57% |
| CYP inhibitory promiscuity | - | 0.9631 | 96.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7252 | 72.52% |
| Eye corrosion | - | 0.8981 | 89.81% |
| Eye irritation | - | 0.8885 | 88.85% |
| Skin irritation | - | 0.7383 | 73.83% |
| Skin corrosion | - | 0.8465 | 84.65% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6871 | 68.71% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8115 | 81.15% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6936 | 69.36% |
| Acute Oral Toxicity (c) | III | 0.6159 | 61.59% |
| Estrogen receptor binding | - | 0.8379 | 83.79% |
| Androgen receptor binding | - | 0.7821 | 78.21% |
| Thyroid receptor binding | - | 0.7460 | 74.60% |
| Glucocorticoid receptor binding | - | 0.6410 | 64.10% |
| Aromatase binding | - | 0.8788 | 87.88% |
| PPAR gamma | - | 0.8917 | 89.17% |
| Honey bee toxicity | - | 0.8810 | 88.10% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.9403 | 94.03% |
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 | 96.51% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.82% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.56% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.68% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.63% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 127490 |
| LOTUS | LTS0109425 |
| wikiData | Q82873640 |