1-(1-Hydroxyethyl)-3-isocyanocyclopent-4-ene-1,2,3-triol
| Internal ID | f0388d44-4fd8-45b2-9822-3352a1d88211 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 1-(1-hydroxyethyl)-3-isocyanocyclopent-4-ene-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H11NO4/c1-5(10)7(12)3-4-8(13,9-2)6(7)11/h3-6,10-13H,1H3 |
| InChI Key | YDESHCUKJUUXAP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H11NO4 |
| Molecular Weight | 185.18 g/mol |
| Exact Mass | 185.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 85.30 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -1.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6278 | 62.78% |
| Caco-2 | - | 0.7575 | 75.75% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5418 | 54.18% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9531 | 95.31% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.9328 | 93.28% |
| P-glycoprotein inhibitior | - | 0.9709 | 97.09% |
| P-glycoprotein substrate | - | 0.8915 | 89.15% |
| CYP3A4 substrate | - | 0.5991 | 59.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8326 | 83.26% |
| CYP3A4 inhibition | - | 0.9477 | 94.77% |
| CYP2C9 inhibition | - | 0.8706 | 87.06% |
| CYP2C19 inhibition | - | 0.8610 | 86.10% |
| CYP2D6 inhibition | - | 0.9277 | 92.77% |
| CYP1A2 inhibition | - | 0.7895 | 78.95% |
| CYP2C8 inhibition | - | 0.9778 | 97.78% |
| CYP inhibitory promiscuity | - | 0.9331 | 93.31% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7923 | 79.23% |
| Carcinogenicity (trinary) | Non-required | 0.6125 | 61.25% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.8838 | 88.38% |
| Skin irritation | - | 0.7016 | 70.16% |
| Skin corrosion | - | 0.9032 | 90.32% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7988 | 79.88% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5324 | 53.24% |
| skin sensitisation | - | 0.8011 | 80.11% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6372 | 63.72% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | - | 0.8184 | 81.84% |
| Androgen receptor binding | - | 0.7063 | 70.63% |
| Thyroid receptor binding | - | 0.5872 | 58.72% |
| Glucocorticoid receptor binding | - | 0.7241 | 72.41% |
| Aromatase binding | - | 0.8124 | 81.24% |
| PPAR gamma | - | 0.6085 | 60.85% |
| Honey bee toxicity | - | 0.8321 | 83.21% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.7686 | 76.86% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.60% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.34% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.84% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.84% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.93% | 83.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.63% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.49% | 90.17% |
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 | 10197972 |
| LOTUS | LTS0157844 |
| wikiData | Q75063228 |