4-Acetyl-4,9-dihydroxy-1,1-dimethylspiro[4.5]dec-9-en-8-one
| Internal ID | d223f1c6-186b-47ed-a132-1adc675554f2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 4-acetyl-4,9-dihydroxy-1,1-dimethylspiro[4.5]dec-9-en-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O4/c1-9(15)14(18)7-6-12(2,3)13(14)5-4-10(16)11(17)8-13/h8,17-18H,4-7H2,1-3H3 |
| InChI Key | FYMHINMBSOOGLD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O4 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Acetyl-4,9-dihydroxy-1,1-dimethylspiro[4.5]dec-9-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-acetyl-49-dihydroxy-11-dimethylspiro45dec-9-en-8-one.jpg "2D Structure of 4-Acetyl-4,9-dihydroxy-1,1-dimethylspiro[4.5]dec-9-en-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.7273 | 72.73% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8359 | 83.59% |
| OATP2B1 inhibitior | - | 0.8451 | 84.51% |
| OATP1B1 inhibitior | + | 0.9269 | 92.69% |
| OATP1B3 inhibitior | + | 0.8987 | 89.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8534 | 85.34% |
| P-glycoprotein inhibitior | - | 0.9495 | 94.95% |
| P-glycoprotein substrate | - | 0.8508 | 85.08% |
| CYP3A4 substrate | + | 0.5755 | 57.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8479 | 84.79% |
| CYP3A4 inhibition | - | 0.8612 | 86.12% |
| CYP2C9 inhibition | - | 0.8755 | 87.55% |
| CYP2C19 inhibition | - | 0.8968 | 89.68% |
| CYP2D6 inhibition | - | 0.9507 | 95.07% |
| CYP1A2 inhibition | - | 0.9056 | 90.56% |
| CYP2C8 inhibition | - | 0.9459 | 94.59% |
| CYP inhibitory promiscuity | - | 0.9715 | 97.15% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6627 | 66.27% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | + | 0.8848 | 88.48% |
| Skin irritation | + | 0.6826 | 68.26% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6775 | 67.75% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5281 | 52.81% |
| skin sensitisation | - | 0.5766 | 57.66% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6406 | 64.06% |
| Acute Oral Toxicity (c) | III | 0.4666 | 46.66% |
| Estrogen receptor binding | - | 0.7281 | 72.81% |
| Androgen receptor binding | + | 0.5789 | 57.89% |
| Thyroid receptor binding | - | 0.6725 | 67.25% |
| Glucocorticoid receptor binding | - | 0.6304 | 63.04% |
| Aromatase binding | - | 0.5624 | 56.24% |
| PPAR gamma | - | 0.8041 | 80.41% |
| Honey bee toxicity | - | 0.9249 | 92.49% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 | 93.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.62% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.61% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.08% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.97% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.11% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.72% | 86.33% |
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| PubChem | 163066238 |
| LOTUS | LTS0238702 |
| wikiData | Q104166906 |