[4,5,6-Trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate
| Internal ID | c409c7b6-d2e7-4e77-b4f2-21260a066337 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives |
| IUPAC Name | [4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H18O6/c1-5(2)11(16)17-7-3-6(4-12)8(13)10(15)9(7)14/h3,5,7-10,12-15H,4H2,1-2H3 |
| InChI Key | PLONVEDAIPSMHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O6 |
| Molecular Weight | 246.26 g/mol |
| Exact Mass | 246.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [4,5,6-Trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/456-trihydroxy-3-hydroxymethylcyclohex-2-en-1-yl-2-methylpropanoate.jpg "2D Structure of [4,5,6-Trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7781 | 77.81% |
| Caco-2 | - | 0.9301 | 93.01% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8811 | 88.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.9923 | 99.23% |
| P-glycoprotein inhibitior | - | 0.9511 | 95.11% |
| P-glycoprotein substrate | - | 0.9059 | 90.59% |
| CYP3A4 substrate | - | 0.5834 | 58.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.9491 | 94.91% |
| CYP2C9 inhibition | - | 0.6991 | 69.91% |
| CYP2C19 inhibition | - | 0.8739 | 87.39% |
| CYP2D6 inhibition | - | 0.8573 | 85.73% |
| CYP1A2 inhibition | - | 0.7728 | 77.28% |
| CYP2C8 inhibition | - | 0.9540 | 95.40% |
| CYP inhibitory promiscuity | - | 0.7966 | 79.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8623 | 86.23% |
| Carcinogenicity (trinary) | Non-required | 0.7776 | 77.76% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9562 | 95.62% |
| Skin irritation | - | 0.7670 | 76.70% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8011 | 80.11% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7037 | 70.37% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7020 | 70.20% |
| Acute Oral Toxicity (c) | III | 0.5181 | 51.81% |
| Estrogen receptor binding | - | 0.5506 | 55.06% |
| Androgen receptor binding | - | 0.7554 | 75.54% |
| Thyroid receptor binding | + | 0.6284 | 62.84% |
| Glucocorticoid receptor binding | + | 0.5979 | 59.79% |
| Aromatase binding | - | 0.7193 | 71.93% |
| PPAR gamma | - | 0.7450 | 74.50% |
| Honey bee toxicity | - | 0.8606 | 86.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8355 | 83.55% |
| Fish aquatic toxicity | + | 0.9008 | 90.08% |
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 | 95.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.29% | 97.25% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.48% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.12% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162845261 |
| LOTUS | LTS0111666 |
| wikiData | Q105211090 |