5-(Hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
| Internal ID | 0f33c633-f692-460f-92a2-79cda3712972 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives |
| IUPAC Name | 5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2 |
| InChI Key | PJPGMULJEYSZBS-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C7H12O5 |
| Molecular Weight | 176.17 g/mol |
| Exact Mass | 176.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -2.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6811 | 68.11% |
| Caco-2 | - | 0.9530 | 95.30% |
| Blood Brain Barrier | - | 0.5701 | 57.01% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6726 | 67.26% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9220 | 92.20% |
| OATP1B3 inhibitior | + | 0.9673 | 96.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.9833 | 98.33% |
| P-glycoprotein inhibitior | - | 0.9787 | 97.87% |
| P-glycoprotein substrate | - | 0.9557 | 95.57% |
| CYP3A4 substrate | - | 0.7352 | 73.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7643 | 76.43% |
| CYP3A4 inhibition | - | 0.9035 | 90.35% |
| CYP2C9 inhibition | - | 0.8248 | 82.48% |
| CYP2C19 inhibition | - | 0.9233 | 92.33% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | - | 0.7281 | 72.81% |
| CYP2C8 inhibition | - | 0.9615 | 96.15% |
| CYP inhibitory promiscuity | - | 0.7841 | 78.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8923 | 89.23% |
| Carcinogenicity (trinary) | Non-required | 0.7273 | 72.73% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.8511 | 85.11% |
| Skin irritation | - | 0.7117 | 71.17% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7401 | 74.01% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6046 | 60.46% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6267 | 62.67% |
| Acute Oral Toxicity (c) | III | 0.4678 | 46.78% |
| Estrogen receptor binding | - | 0.8725 | 87.25% |
| Androgen receptor binding | - | 0.8354 | 83.54% |
| Thyroid receptor binding | - | 0.7312 | 73.12% |
| Glucocorticoid receptor binding | - | 0.7599 | 75.99% |
| Aromatase binding | - | 0.8098 | 80.98% |
| PPAR gamma | - | 0.7987 | 79.87% |
| Honey bee toxicity | - | 0.9133 | 91.33% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.3773 | 37.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.10% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 4634228 |
| LOTUS | LTS0032186 |
| wikiData | Q105210072 |