4-(Hydroxymethyl)cyclopent-4-ene-1,2,3-triol
| Internal ID | a11fe1b7-106e-4f7e-98fc-22362149e94a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 4-(hydroxymethyl)cyclopent-4-ene-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H10O4/c7-2-3-1-4(8)6(10)5(3)9/h1,4-10H,2H2 |
| InChI Key | ASUGCSTWKLTCSR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H10O4 |
| Molecular Weight | 146.14 g/mol |
| Exact Mass | 146.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -2.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7157 | 71.57% |
| Caco-2 | - | 0.9513 | 95.13% |
| Blood Brain Barrier | + | 0.5049 | 50.49% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5954 | 59.54% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9658 | 96.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.9803 | 98.03% |
| P-glycoprotein inhibitior | - | 0.9799 | 97.99% |
| P-glycoprotein substrate | - | 0.9572 | 95.72% |
| CYP3A4 substrate | - | 0.7551 | 75.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7643 | 76.43% |
| CYP3A4 inhibition | - | 0.9350 | 93.50% |
| CYP2C9 inhibition | - | 0.8260 | 82.60% |
| CYP2C19 inhibition | - | 0.9069 | 90.69% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | - | 0.6885 | 68.85% |
| CYP2C8 inhibition | - | 0.9639 | 96.39% |
| CYP inhibitory promiscuity | - | 0.7942 | 79.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9223 | 92.23% |
| Carcinogenicity (trinary) | Non-required | 0.7062 | 70.62% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.6379 | 63.79% |
| Skin irritation | - | 0.6917 | 69.17% |
| Skin corrosion | - | 0.8852 | 88.52% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7238 | 72.38% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7327 | 73.27% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6150 | 61.50% |
| Acute Oral Toxicity (c) | III | 0.4547 | 45.47% |
| Estrogen receptor binding | - | 0.8907 | 89.07% |
| Androgen receptor binding | - | 0.8615 | 86.15% |
| Thyroid receptor binding | - | 0.7663 | 76.63% |
| Glucocorticoid receptor binding | - | 0.7681 | 76.81% |
| Aromatase binding | - | 0.7793 | 77.93% |
| PPAR gamma | - | 0.8201 | 82.01% |
| Honey bee toxicity | - | 0.9110 | 91.10% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 89.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.31% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85312126 |
| LOTUS | LTS0037932 |
| wikiData | Q103816394 |