5'-[2-[2,2-Dimethyl-4-methylidene-3-[2-(2-oxooxolan-3-ylidene)ethyl]cyclohexyl]ethyl]-1,3,3-trimethylspiro[2,6-dioxabicyclo[3.2.1]octane-7,2'-oxane]-4-one
| Internal ID | 021a05ce-7552-4e7a-a871-3b32fc6a8937 |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes |
| IUPAC Name | 5'-[2-[2,2-dimethyl-4-methylidene-3-[2-(2-oxooxolan-3-ylidene)ethyl]cyclohexyl]ethyl]-1,3,3-trimethylspiro[2,6-dioxabicyclo[3.2.1]octane-7,2'-oxane]-4-one |
| SMILES (Canonical) | CC1(C(CCC(=C)C1CC=C2CCOC2=O)CCC3CCC4(C5(CC(O4)C(=O)C(O5)(C)C)C)OC3)C |
| SMILES (Isomeric) | CC1(C(CCC(=C)C1CC=C2CCOC2=O)CCC3CCC4(C5(CC(O4)C(=O)C(O5)(C)C)C)OC3)C |
| InChI | InChI=1S/C30H44O6/c1-19-7-10-22(27(2,3)23(19)12-9-21-14-16-33-26(21)32)11-8-20-13-15-30(34-18-20)29(6)17-24(35-30)25(31)28(4,5)36-29/h9,20,22-24H,1,7-8,10-18H2,2-6H3 |
| InChI Key | GNCISGASFVPTHV-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) | 71.10 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5'-[2-[2,2-Dimethyl-4-methylidene-3-[2-(2-oxooxolan-3-ylidene)ethyl]cyclohexyl]ethyl]-1,3,3-trimethylspiro[2,6-dioxabicyclo[3.2.1]octane-7,2'-oxane]-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/16dc04e0-85fe-11ee-a647-71985f213842.jpg "2D Structure of 5'-[2-[2,2-Dimethyl-4-methylidene-3-[2-(2-oxooxolan-3-ylidene)ethyl]cyclohexyl]ethyl]-1,3,3-trimethylspiro[2,6-dioxabicyclo[3.2.1]octane-7,2'-oxane]-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9487 | 94.87% |
| Caco-2 | - | 0.6587 | 65.87% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7864 | 78.64% |
| OATP2B1 inhibitior | - | 0.7115 | 71.15% |
| OATP1B1 inhibitior | + | 0.8539 | 85.39% |
| OATP1B3 inhibitior | + | 0.9123 | 91.23% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7650 | 76.50% |
| P-glycoprotein inhibitior | + | 0.7403 | 74.03% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7028 | 70.28% |
| CYP2C9 substrate | - | 0.8188 | 81.88% |
| CYP2D6 substrate | - | 0.8971 | 89.71% |
| CYP3A4 inhibition | - | 0.8403 | 84.03% |
| CYP2C9 inhibition | - | 0.8561 | 85.61% |
| CYP2C19 inhibition | - | 0.8403 | 84.03% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.8056 | 80.56% |
| CYP2C8 inhibition | + | 0.6429 | 64.29% |
| CYP inhibitory promiscuity | - | 0.9381 | 93.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5622 | 56.22% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9124 | 91.24% |
| Skin irritation | - | 0.6049 | 60.49% |
| Skin corrosion | - | 0.9106 | 91.06% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4677 | 46.77% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.8108 | 81.08% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5921 | 59.21% |
| Acute Oral Toxicity (c) | III | 0.5715 | 57.15% |
| Estrogen receptor binding | + | 0.6584 | 65.84% |
| Androgen receptor binding | + | 0.7310 | 73.10% |
| Thyroid receptor binding | + | 0.5383 | 53.83% |
| Glucocorticoid receptor binding | + | 0.7493 | 74.93% |
| Aromatase binding | + | 0.7160 | 71.60% |
| PPAR gamma | + | 0.5815 | 58.15% |
| Honey bee toxicity | - | 0.6842 | 68.42% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 97.01% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.86% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.94% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.23% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.02% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.37% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.11% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.07% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.93% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.14% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.60% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.30% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163059808 |
| LOTUS | LTS0274364 |
| wikiData | Q104167307 |