Ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate
| Internal ID | 421b5a42-a639-4805-ad0c-4c4ceb0db3d3 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate |
| SMILES (Canonical) | CCOC(=O)CC1=C2C(=O)CCCCCC(OC2=CC(=C1)O)C |
| SMILES (Isomeric) | CCOC(=O)CC1=C2C(=O)CCCCCC(OC2=CC(=C1)O)C |
| InChI | InChI=1S/C18H24O5/c1-3-22-17(21)10-13-9-14(19)11-16-18(13)15(20)8-6-4-5-7-12(2)23-16/h9,11-12,19H,3-8,10H2,1-2H3 |
| InChI Key | NAIZDAPNTYQVEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O5 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.7894 | 78.94% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7820 | 78.20% |
| OATP2B1 inhibitior | - | 0.7142 | 71.42% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4694 | 46.94% |
| P-glycoprotein inhibitior | - | 0.7908 | 79.08% |
| P-glycoprotein substrate | - | 0.8786 | 87.86% |
| CYP3A4 substrate | + | 0.5667 | 56.67% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8301 | 83.01% |
| CYP3A4 inhibition | + | 0.5209 | 52.09% |
| CYP2C9 inhibition | - | 0.6529 | 65.29% |
| CYP2C19 inhibition | + | 0.6649 | 66.49% |
| CYP2D6 inhibition | - | 0.9072 | 90.72% |
| CYP1A2 inhibition | + | 0.6657 | 66.57% |
| CYP2C8 inhibition | - | 0.5706 | 57.06% |
| CYP inhibitory promiscuity | - | 0.7884 | 78.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6841 | 68.41% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.6240 | 62.40% |
| Skin irritation | - | 0.8281 | 82.81% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.7937 | 79.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4091 | 40.91% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6235 | 62.35% |
| skin sensitisation | - | 0.8302 | 83.02% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6308 | 63.08% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7508 | 75.08% |
| Acute Oral Toxicity (c) | III | 0.4526 | 45.26% |
| Estrogen receptor binding | + | 0.6225 | 62.25% |
| Androgen receptor binding | + | 0.5633 | 56.33% |
| Thyroid receptor binding | - | 0.6048 | 60.48% |
| Glucocorticoid receptor binding | + | 0.8272 | 82.72% |
| Aromatase binding | - | 0.6309 | 63.09% |
| PPAR gamma | + | 0.5485 | 54.85% |
| Honey bee toxicity | - | 0.9285 | 92.85% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 96.57% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.60% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.35% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.23% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.43% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.52% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.80% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.38% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.94% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.68% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.49% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.00% | 94.80% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.89% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.31% | 91.71% |
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 | 24866621 |
| LOTUS | LTS0154119 |
| wikiData | Q77377328 |