4-(2,2,9-Trimethyl-1-oxaspiro[4.4]non-8-en-3-yl)butan-2-one
| Internal ID | ab4856cc-b7b0-4f2e-9cea-84c82c53fbc4 |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 4-(2,2,9-trimethyl-1-oxaspiro[4.4]non-8-en-3-yl)butan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-11-6-5-9-15(11)10-13(8-7-12(2)16)14(3,4)17-15/h6,13H,5,7-10H2,1-4H3 |
| InChI Key | WIQUMZFHDBZVSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4-(2,2,9-Trimethyl-1-oxaspiro[4.4]non-8-en-3-yl)butan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-229-trimethyl-1-oxaspiro44non-8-en-3-ylbutan-2-one.jpg "2D Structure of 4-(2,2,9-Trimethyl-1-oxaspiro[4.4]non-8-en-3-yl)butan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.8883 | 88.83% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4621 | 46.21% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9296 | 92.96% |
| OATP1B3 inhibitior | + | 0.8893 | 88.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8625 | 86.25% |
| P-glycoprotein inhibitior | - | 0.8825 | 88.25% |
| P-glycoprotein substrate | - | 0.8541 | 85.41% |
| CYP3A4 substrate | + | 0.5488 | 54.88% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.7921 | 79.21% |
| CYP3A4 inhibition | - | 0.8526 | 85.26% |
| CYP2C9 inhibition | - | 0.8387 | 83.87% |
| CYP2C19 inhibition | - | 0.6685 | 66.85% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.5459 | 54.59% |
| CYP2C8 inhibition | - | 0.8385 | 83.85% |
| CYP inhibitory promiscuity | - | 0.7401 | 74.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5516 | 55.16% |
| Eye corrosion | - | 0.9430 | 94.30% |
| Eye irritation | + | 0.6612 | 66.12% |
| Skin irritation | + | 0.5791 | 57.91% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3614 | 36.14% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6078 | 60.78% |
| skin sensitisation | + | 0.7704 | 77.04% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5211 | 52.11% |
| Acute Oral Toxicity (c) | III | 0.7331 | 73.31% |
| Estrogen receptor binding | + | 0.6105 | 61.05% |
| Androgen receptor binding | - | 0.7899 | 78.99% |
| Thyroid receptor binding | - | 0.6053 | 60.53% |
| Glucocorticoid receptor binding | - | 0.6414 | 64.14% |
| Aromatase binding | - | 0.6722 | 67.22% |
| PPAR gamma | - | 0.5636 | 56.36% |
| Honey bee toxicity | - | 0.9268 | 92.68% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9539 | 95.39% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.72% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.20% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.55% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.38% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.47% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.80% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.04% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.63% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73804000 |
| LOTUS | LTS0225088 |
| wikiData | Q105306449 |