8-Chloroxylarinol A
| Internal ID | 893c310f-3286-4adb-9d95-39b2ebed997c |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | 8-chloro-9-hydroxy-1H-2-benzoxepin-3-one |
| SMILES (Canonical) | C1C2=C(C=CC(=C2O)Cl)C=CC(=O)O1 |
| SMILES (Isomeric) | C1C2=C(C=CC(=C2O)Cl)C=CC(=O)O1 |
| InChI | InChI=1S/C10H7ClO3/c11-8-3-1-6-2-4-9(12)14-5-7(6)10(8)13/h1-4,13H,5H2 |
| InChI Key | WHBSVFFDUQPHNS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H7ClO3 |
| Molecular Weight | 210.61 g/mol |
| Exact Mass | 210.0083718 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 8-chloro-9-hydroxy-1H-2-benzoxepin-3-one |
| RefChem:107032 |
| CHEBI:206549 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7701 | 77.01% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6643 | 66.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9286 | 92.86% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7025 | 70.25% |
| P-glycoprotein inhibitior | - | 0.9838 | 98.38% |
| P-glycoprotein substrate | - | 0.9567 | 95.67% |
| CYP3A4 substrate | - | 0.5296 | 52.96% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.9152 | 91.52% |
| CYP2C9 inhibition | - | 0.7738 | 77.38% |
| CYP2C19 inhibition | - | 0.7398 | 73.98% |
| CYP2D6 inhibition | - | 0.8891 | 88.91% |
| CYP1A2 inhibition | - | 0.5948 | 59.48% |
| CYP2C8 inhibition | - | 0.9232 | 92.32% |
| CYP inhibitory promiscuity | - | 0.8784 | 87.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7418 | 74.18% |
| Carcinogenicity (trinary) | Non-required | 0.5434 | 54.34% |
| Eye corrosion | - | 0.9100 | 91.00% |
| Eye irritation | + | 0.9577 | 95.77% |
| Skin irritation | + | 0.6208 | 62.08% |
| Skin corrosion | - | 0.8957 | 89.57% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8678 | 86.78% |
| Micronuclear | + | 0.6455 | 64.55% |
| Hepatotoxicity | + | 0.8500 | 85.00% |
| skin sensitisation | + | 0.5100 | 51.00% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5705 | 57.05% |
| Acute Oral Toxicity (c) | I | 0.3713 | 37.13% |
| Estrogen receptor binding | + | 0.7981 | 79.81% |
| Androgen receptor binding | + | 0.6395 | 63.95% |
| Thyroid receptor binding | - | 0.5637 | 56.37% |
| Glucocorticoid receptor binding | - | 0.5521 | 55.21% |
| Aromatase binding | + | 0.6969 | 69.69% |
| PPAR gamma | + | 0.7457 | 74.57% |
| Honey bee toxicity | - | 0.9436 | 94.36% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6247 | 62.47% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 98.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.46% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.48% | 95.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.29% | 85.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.67% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.57% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.24% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.87% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.51% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.73% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.55% | 94.00% |
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 | 132850137 |
| LOTUS | LTS0029376 |
| wikiData | Q103815931 |