4-[2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl]-2H-furan-5-one
| Internal ID | 13abbf30-9635-4af7-97b3-18cb1114513c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 4-[2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O7/c1-19-7-9-22(26(2,3)24(19)23(31)17-21-12-16-34-25(21)32)10-8-20-11-13-30(35-18-20)28(6)14-15-29(33,37-30)27(4,5)36-28/h12,20,22,24,33H,1,7-11,13-18H2,2-6H3 |
| InChI Key | RIYGWMAOYLEGET-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O7 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4-[2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/df7fd420-8538-11ee-bbc8-ad0ea6406cc8.jpg "2D Structure of 4-[2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-oxoethyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9316 | 93.16% |
| Caco-2 | - | 0.7264 | 72.64% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8423 | 84.23% |
| OATP2B1 inhibitior | - | 0.5676 | 56.76% |
| OATP1B1 inhibitior | + | 0.8333 | 83.33% |
| OATP1B3 inhibitior | + | 0.8365 | 83.65% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8555 | 85.55% |
| P-glycoprotein inhibitior | + | 0.6825 | 68.25% |
| P-glycoprotein substrate | - | 0.5138 | 51.38% |
| CYP3A4 substrate | + | 0.6849 | 68.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | - | 0.7591 | 75.91% |
| CYP2C9 inhibition | - | 0.8152 | 81.52% |
| CYP2C19 inhibition | - | 0.8589 | 85.89% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.9171 | 91.71% |
| CYP2C8 inhibition | + | 0.6774 | 67.74% |
| CYP inhibitory promiscuity | - | 0.9744 | 97.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5364 | 53.64% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | + | 0.5400 | 54.00% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4729 | 47.29% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5462 | 54.62% |
| skin sensitisation | - | 0.8582 | 85.82% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4714 | 47.14% |
| Acute Oral Toxicity (c) | III | 0.4945 | 49.45% |
| Estrogen receptor binding | + | 0.6457 | 64.57% |
| Androgen receptor binding | + | 0.6768 | 67.68% |
| Thyroid receptor binding | + | 0.5433 | 54.33% |
| Glucocorticoid receptor binding | + | 0.7119 | 71.19% |
| Aromatase binding | + | 0.6880 | 68.80% |
| PPAR gamma | + | 0.5930 | 59.30% |
| Honey bee toxicity | - | 0.8459 | 84.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 | 97.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.47% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.32% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.20% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.01% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.52% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.00% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.00% | 97.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.34% | 92.51% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.71% | 98.10% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.44% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.06% | 99.23% |
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 | 163047995 |
| LOTUS | LTS0114514 |
| wikiData | Q104196653 |