[1-[2,2-Dimethyl-6-methylidene-3-[2-(1,3,3-trimethyl-4-oxospiro[2,6-dioxabicyclo[3.2.1]octane-7,6'-oxane]-3'-yl)ethyl]cyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate
| Internal ID | d11a9abd-7d90-4713-80fe-c047219b8a26 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes |
| IUPAC Name | [1-[2,2-dimethyl-6-methylidene-3-[2-(1,3,3-trimethyl-4-oxospiro[2,6-dioxabicyclo[3.2.1]octane-7,6'-oxane]-3'-yl)ethyl]cyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate |
| SMILES (Canonical) | CC(=O)OC(C=C1CCOC1=O)C2C(=C)CCC(C2(C)C)CCC3CCC4(C5(CC(O4)C(=O)C(O5)(C)C)C)OC3 |
| SMILES (Isomeric) | CC(=O)OC(C=C1CCOC1=O)C2C(=C)CCC(C2(C)C)CCC3CCC4(C5(CC(O4)C(=O)C(O5)(C)C)C)OC3 |
| InChI | InChI=1S/C32H46O8/c1-19-8-10-23(29(3,4)26(19)24(38-20(2)33)16-22-13-15-36-28(22)35)11-9-21-12-14-32(37-18-21)31(7)17-25(39-32)27(34)30(5,6)40-31/h16,21,23-26H,1,8-15,17-18H2,2-7H3 |
| InChI Key | UNZYNNXFBCZNTE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O8 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [1-[2,2-Dimethyl-6-methylidene-3-[2-(1,3,3-trimethyl-4-oxospiro[2,6-dioxabicyclo[3.2.1]octane-7,6'-oxane]-3'-yl)ethyl]cyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/98ad2b40-861f-11ee-b47b-2ff84bafb88a.jpg "2D Structure of [1-[2,2-Dimethyl-6-methylidene-3-[2-(1,3,3-trimethyl-4-oxospiro[2,6-dioxabicyclo[3.2.1]octane-7,6'-oxane]-3'-yl)ethyl]cyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9458 | 94.58% |
| Caco-2 | - | 0.7594 | 75.94% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8027 | 80.27% |
| OATP2B1 inhibitior | - | 0.5750 | 57.50% |
| OATP1B1 inhibitior | + | 0.8418 | 84.18% |
| OATP1B3 inhibitior | + | 0.8192 | 81.92% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7800 | 78.00% |
| P-glycoprotein inhibitior | + | 0.7811 | 78.11% |
| P-glycoprotein substrate | + | 0.5267 | 52.67% |
| CYP3A4 substrate | + | 0.7169 | 71.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8988 | 89.88% |
| CYP3A4 inhibition | - | 0.8141 | 81.41% |
| CYP2C9 inhibition | - | 0.8117 | 81.17% |
| CYP2C19 inhibition | - | 0.8068 | 80.68% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.8231 | 82.31% |
| CYP2C8 inhibition | + | 0.6910 | 69.10% |
| CYP inhibitory promiscuity | - | 0.8945 | 89.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5800 | 58.00% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9140 | 91.40% |
| Skin irritation | - | 0.6285 | 62.85% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4926 | 49.26% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5827 | 58.27% |
| skin sensitisation | - | 0.8164 | 81.64% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5533 | 55.33% |
| Acute Oral Toxicity (c) | III | 0.4876 | 48.76% |
| Estrogen receptor binding | + | 0.6805 | 68.05% |
| Androgen receptor binding | + | 0.7220 | 72.20% |
| Thyroid receptor binding | - | 0.5077 | 50.77% |
| Glucocorticoid receptor binding | + | 0.7437 | 74.37% |
| Aromatase binding | + | 0.7032 | 70.32% |
| PPAR gamma | + | 0.5765 | 57.65% |
| Honey bee toxicity | - | 0.6847 | 68.47% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.01% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.52% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.65% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.11% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.69% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.32% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.82% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.50% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.01% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.61% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.58% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.40% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.49% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.00% | 100.00% |
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 | 162987908 |
| LOTUS | LTS0241071 |
| wikiData | Q104198429 |