(4S)-10-(2-chloroethyl)-5,5,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one
| Internal ID | 947ab685-3bb6-42c5-ad3e-dc3dbab2d931 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (4S)-10-(2-chloroethyl)-5,5,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17ClO2/c1-8-6-9-7-15(2,3)13-11(9)12(14(17)18-13)10(8)4-5-16/h6,13H,4-5,7H2,1-3H3/t13-/m1/s1 |
| InChI Key | MYUVTTHOUJPHQY-CYBMUJFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H17ClO2 |
| Molecular Weight | 264.74 g/mol |
| Exact Mass | 264.0917075 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4S)-10-(2-chloroethyl)-5,5,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4s-10-2-chloroethyl-559-trimethyl-3-oxatricyclo5310411undeca-1107118-trien-2-one.jpg "2D Structure of (4S)-10-(2-chloroethyl)-5,5,9-trimethyl-3-oxatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9150 | 91.50% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6494 | 64.94% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5933 | 59.33% |
| P-glycoprotein inhibitior | - | 0.8748 | 87.48% |
| P-glycoprotein substrate | - | 0.8865 | 88.65% |
| CYP3A4 substrate | + | 0.6120 | 61.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.6823 | 68.23% |
| CYP2C9 inhibition | - | 0.7147 | 71.47% |
| CYP2C19 inhibition | + | 0.5106 | 51.06% |
| CYP2D6 inhibition | - | 0.8506 | 85.06% |
| CYP1A2 inhibition | + | 0.6638 | 66.38% |
| CYP2C8 inhibition | - | 0.7938 | 79.38% |
| CYP inhibitory promiscuity | - | 0.7793 | 77.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7344 | 73.44% |
| Carcinogenicity (trinary) | Non-required | 0.5719 | 57.19% |
| Eye corrosion | - | 0.9466 | 94.66% |
| Eye irritation | - | 0.6934 | 69.34% |
| Skin irritation | - | 0.6174 | 61.74% |
| Skin corrosion | - | 0.6795 | 67.95% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6687 | 66.87% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.5604 | 56.04% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5605 | 56.05% |
| Acute Oral Toxicity (c) | III | 0.5186 | 51.86% |
| Estrogen receptor binding | + | 0.5803 | 58.03% |
| Androgen receptor binding | + | 0.6602 | 66.02% |
| Thyroid receptor binding | - | 0.5239 | 52.39% |
| Glucocorticoid receptor binding | - | 0.6075 | 60.75% |
| Aromatase binding | - | 0.7920 | 79.20% |
| PPAR gamma | + | 0.6635 | 66.35% |
| Honey bee toxicity | - | 0.8651 | 86.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9792 | 97.92% |
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 | 97.30% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.18% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.47% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.24% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.96% | 93.40% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 87.33% | 81.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.80% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.53% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.90% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.55% | 96.38% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.22% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.47% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.56% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.27% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.27% | 90.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.10% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.69% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.54% | 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 | 101485570 |
| LOTUS | LTS0275690 |
| wikiData | Q105175197 |