3-[2-[3-[2-(1-Hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
| Internal ID | 8afb343a-44bf-4f84-b2a8-ca603dd0123d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 3-[2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O6/c1-20-7-10-23(26(2,3)24(20)12-9-22-14-18-33-25(22)31)11-8-21-13-15-30(34-19-21)28(6)16-17-29(32,36-30)27(4,5)35-28/h8-9,23-24,32H,1,7,10-19H2,2-6H3 |
| InChI Key | QTTVDCGWGAUSBO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[2-[3-[2-(1-Hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/a2fbb0e0-862d-11ee-85b1-1946eaefddc3.jpg "2D Structure of 3-[2-[3-[2-(1-Hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9428 | 94.28% |
| Caco-2 | - | 0.6912 | 69.12% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8103 | 81.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8555 | 85.55% |
| OATP1B3 inhibitior | + | 0.8450 | 84.50% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9047 | 90.47% |
| P-glycoprotein inhibitior | + | 0.7274 | 72.74% |
| P-glycoprotein substrate | - | 0.5356 | 53.56% |
| CYP3A4 substrate | + | 0.6977 | 69.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.8359 | 83.59% |
| CYP2C9 inhibition | - | 0.8174 | 81.74% |
| CYP2C19 inhibition | - | 0.8268 | 82.68% |
| CYP2D6 inhibition | - | 0.9469 | 94.69% |
| CYP1A2 inhibition | - | 0.8953 | 89.53% |
| CYP2C8 inhibition | + | 0.5988 | 59.88% |
| CYP inhibitory promiscuity | - | 0.9664 | 96.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5630 | 56.30% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9081 | 90.81% |
| Skin irritation | + | 0.5251 | 52.51% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6551 | 65.51% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5129 | 51.29% |
| Acute Oral Toxicity (c) | III | 0.5001 | 50.01% |
| Estrogen receptor binding | + | 0.7083 | 70.83% |
| Androgen receptor binding | + | 0.7045 | 70.45% |
| Thyroid receptor binding | + | 0.6540 | 65.40% |
| Glucocorticoid receptor binding | + | 0.7228 | 72.28% |
| Aromatase binding | + | 0.6759 | 67.59% |
| PPAR gamma | + | 0.5857 | 58.57% |
| Honey bee toxicity | - | 0.7674 | 76.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 97.47% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.03% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.49% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.38% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.01% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.34% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.39% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.37% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.66% | 96.09% |
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 | 163065134 |
| LOTUS | LTS0037453 |
| wikiData | Q104196192 |