4-Chloro-5-prop-1-enylcyclopent-4-ene-1,3-diol
| Internal ID | c3a6894f-0ff4-490c-8fc6-f049fa0d1a9b |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | 4-chloro-5-prop-1-enylcyclopent-4-ene-1,3-diol |
| SMILES (Canonical) | CC=CC1=C(C(CC1O)O)Cl |
| SMILES (Isomeric) | CC=CC1=C(C(CC1O)O)Cl |
| InChI | InChI=1S/C8H11ClO2/c1-2-3-5-6(10)4-7(11)8(5)9/h2-3,6-7,10-11H,4H2,1H3 |
| InChI Key | ZIZLIEMJMRKZTA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H11ClO2 |
| Molecular Weight | 174.62 g/mol |
| Exact Mass | 174.0447573 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.5910 | 59.10% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5710 | 57.10% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9572 | 95.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.9073 | 90.73% |
| P-glycoprotein inhibitior | - | 0.9725 | 97.25% |
| P-glycoprotein substrate | - | 0.8977 | 89.77% |
| CYP3A4 substrate | - | 0.6057 | 60.57% |
| CYP2C9 substrate | - | 0.8175 | 81.75% |
| CYP2D6 substrate | - | 0.7551 | 75.51% |
| CYP3A4 inhibition | - | 0.7288 | 72.88% |
| CYP2C9 inhibition | - | 0.5920 | 59.20% |
| CYP2C19 inhibition | - | 0.6099 | 60.99% |
| CYP2D6 inhibition | - | 0.8768 | 87.68% |
| CYP1A2 inhibition | - | 0.7252 | 72.52% |
| CYP2C8 inhibition | - | 0.9301 | 93.01% |
| CYP inhibitory promiscuity | - | 0.5515 | 55.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6898 | 68.98% |
| Carcinogenicity (trinary) | Non-required | 0.5069 | 50.69% |
| Eye corrosion | - | 0.8761 | 87.61% |
| Eye irritation | + | 0.6021 | 60.21% |
| Skin irritation | + | 0.5184 | 51.84% |
| Skin corrosion | + | 0.5215 | 52.15% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5924 | 59.24% |
| Micronuclear | - | 0.6267 | 62.67% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.5743 | 57.43% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5959 | 59.59% |
| Acute Oral Toxicity (c) | III | 0.6235 | 62.35% |
| Estrogen receptor binding | - | 0.6709 | 67.09% |
| Androgen receptor binding | - | 0.8232 | 82.32% |
| Thyroid receptor binding | - | 0.6782 | 67.82% |
| Glucocorticoid receptor binding | - | 0.8526 | 85.26% |
| Aromatase binding | - | 0.8941 | 89.41% |
| PPAR gamma | - | 0.7026 | 70.26% |
| Honey bee toxicity | - | 0.8763 | 87.63% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.4423 | 44.23% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.69% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.87% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.81% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.83% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.58% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.57% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.01% | 86.33% |
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 | 163065313 |
| LOTUS | LTS0012507 |
| wikiData | Q104202450 |