5-[2-(1-Hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
| Internal ID | 0ee380a5-d0f7-4aeb-b272-06acf8f14a48 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O5/c1-17-7-9-19(21(2,3)20(17)15-26)10-8-18-11-12-25(28-16-18)23(6)13-14-24(27,30-25)22(4,5)29-23/h15,18-19,27H,7-14,16H2,1-6H3 |
| InChI Key | YVVBWHWZYRDAJE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O5 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-[2-(1-Hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/afe6c3b0-7fce-11ee-8010-7b56af57ef61.jpg "2D Structure of 5-[2-(1-Hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9494 | 94.94% |
| Caco-2 | + | 0.5408 | 54.08% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8557 | 85.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8154 | 81.54% |
| OATP1B3 inhibitior | + | 0.8340 | 83.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6776 | 67.76% |
| BSEP inhibitior | + | 0.8700 | 87.00% |
| P-glycoprotein inhibitior | - | 0.5211 | 52.11% |
| P-glycoprotein substrate | - | 0.6670 | 66.70% |
| CYP3A4 substrate | + | 0.6419 | 64.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8549 | 85.49% |
| CYP3A4 inhibition | - | 0.8941 | 89.41% |
| CYP2C9 inhibition | - | 0.8461 | 84.61% |
| CYP2C19 inhibition | - | 0.8445 | 84.45% |
| CYP2D6 inhibition | - | 0.9569 | 95.69% |
| CYP1A2 inhibition | - | 0.8684 | 86.84% |
| CYP2C8 inhibition | + | 0.5630 | 56.30% |
| CYP inhibitory promiscuity | - | 0.9724 | 97.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6420 | 64.20% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9246 | 92.46% |
| Skin irritation | - | 0.5225 | 52.25% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3654 | 36.54% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5547 | 55.47% |
| skin sensitisation | - | 0.8289 | 82.89% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6524 | 65.24% |
| Acute Oral Toxicity (c) | III | 0.6492 | 64.92% |
| Estrogen receptor binding | + | 0.7687 | 76.87% |
| Androgen receptor binding | - | 0.4863 | 48.63% |
| Thyroid receptor binding | + | 0.7515 | 75.15% |
| Glucocorticoid receptor binding | + | 0.7229 | 72.29% |
| Aromatase binding | + | 0.7743 | 77.43% |
| PPAR gamma | + | 0.6020 | 60.20% |
| Honey bee toxicity | - | 0.8969 | 89.69% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9639 | 96.39% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.91% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.75% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.26% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.46% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.07% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.15% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814386 |
| LOTUS | LTS0102531 |
| wikiData | Q104202134 |