10a-hydroxy-3,5,9a-trimethyl-4a,10-dihydro-4H-furo[3,2-h][3]benzoxepin-2-one
| Internal ID | 8cc68082-ff04-472b-a8e5-9f0917f23ec8 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 10a-hydroxy-3,5,9a-trimethyl-4a,10-dihydro-4H-furo[3,2-h][3]benzoxepin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O4/c1-9-7-18-5-4-14(3)8-15(17)12(6-11(9)14)10(2)13(16)19-15/h4-5,7,11,17H,6,8H2,1-3H3 |
| InChI Key | SZJXRAIUCVONEM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 10a-hydroxy-3,5,9a-trimethyl-4a,10-dihydro-4H-furo[3,2-h][3]benzoxepin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/10a-hydroxy-359a-trimethyl-4a10-dihydro-4h-furo32-h3benzoxepin-2-one.jpg "2D Structure of 10a-hydroxy-3,5,9a-trimethyl-4a,10-dihydro-4H-furo[3,2-h][3]benzoxepin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.8111 | 81.11% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6234 | 62.34% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8868 | 88.68% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6327 | 63.27% |
| P-glycoprotein inhibitior | - | 0.9430 | 94.30% |
| P-glycoprotein substrate | - | 0.8206 | 82.06% |
| CYP3A4 substrate | + | 0.6019 | 60.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.7352 | 73.52% |
| CYP2C9 inhibition | - | 0.8816 | 88.16% |
| CYP2C19 inhibition | - | 0.9297 | 92.97% |
| CYP2D6 inhibition | - | 0.9663 | 96.63% |
| CYP1A2 inhibition | - | 0.7213 | 72.13% |
| CYP2C8 inhibition | - | 0.8191 | 81.91% |
| CYP inhibitory promiscuity | - | 0.9512 | 95.12% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4377 | 43.77% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8524 | 85.24% |
| Skin irritation | + | 0.5319 | 53.19% |
| Skin corrosion | - | 0.8851 | 88.51% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5606 | 56.06% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7367 | 73.67% |
| skin sensitisation | - | 0.7275 | 72.75% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.8780 | 87.80% |
| Acute Oral Toxicity (c) | III | 0.3598 | 35.98% |
| Estrogen receptor binding | - | 0.6074 | 60.74% |
| Androgen receptor binding | + | 0.5532 | 55.32% |
| Thyroid receptor binding | + | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | - | 0.6289 | 62.89% |
| Aromatase binding | - | 0.6581 | 65.81% |
| PPAR gamma | + | 0.7158 | 71.58% |
| Honey bee toxicity | - | 0.8956 | 89.56% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.01% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.01% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.25% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.18% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.30% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.67% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.48% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837097 |
| LOTUS | LTS0020489 |
| wikiData | Q105264181 |