3,8,8,14-Tetramethyl-21-methylidene-7,18-dioxahexacyclo[12.7.1.02,12.03,9.012,20.016,20]docos-4-ene-6,17,22-trione
| Internal ID | b4343c3d-6598-4307-930e-0e902b07f6f2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 3,8,8,14-tetramethyl-21-methylidene-7,18-dioxahexacyclo[12.7.1.02,12.03,9.012,20.016,20]docos-4-ene-6,17,22-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O5/c1-13-17-18-23(5)8-7-16(26)30-21(2,3)15(23)6-9-24(18)11-22(4,19(17)27)10-14-20(28)29-12-25(13,14)24/h7-8,14-15,17-18H,1,6,9-12H2,2-5H3 |
| InChI Key | HWLYZRWDCDSFFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O5 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,8,8,14-Tetramethyl-21-methylidene-7,18-dioxahexacyclo[12.7.1.02,12.03,9.012,20.016,20]docos-4-ene-6,17,22-trione](https://plantaedb.com/storage/docs/compounds/2023/11/ea52c1c0-85d6-11ee-b169-df63c017fd9a.jpg "2D Structure of 3,8,8,14-Tetramethyl-21-methylidene-7,18-dioxahexacyclo[12.7.1.02,12.03,9.012,20.016,20]docos-4-ene-6,17,22-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.5827 | 58.27% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7582 | 75.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8635 | 86.35% |
| OATP1B3 inhibitior | + | 0.9019 | 90.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6470 | 64.70% |
| P-glycoprotein inhibitior | - | 0.4366 | 43.66% |
| P-glycoprotein substrate | - | 0.6009 | 60.09% |
| CYP3A4 substrate | + | 0.6649 | 66.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8861 | 88.61% |
| CYP3A4 inhibition | - | 0.6639 | 66.39% |
| CYP2C9 inhibition | - | 0.7204 | 72.04% |
| CYP2C19 inhibition | - | 0.7525 | 75.25% |
| CYP2D6 inhibition | - | 0.8981 | 89.81% |
| CYP1A2 inhibition | - | 0.5619 | 56.19% |
| CYP2C8 inhibition | - | 0.6087 | 60.87% |
| CYP inhibitory promiscuity | - | 0.8288 | 82.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5801 | 58.01% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | - | 0.5896 | 58.96% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4312 | 43.12% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7008 | 70.08% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6699 | 66.99% |
| Acute Oral Toxicity (c) | III | 0.6623 | 66.23% |
| Estrogen receptor binding | + | 0.7550 | 75.50% |
| Androgen receptor binding | + | 0.7531 | 75.31% |
| Thyroid receptor binding | + | 0.7117 | 71.17% |
| Glucocorticoid receptor binding | + | 0.7581 | 75.81% |
| Aromatase binding | + | 0.7702 | 77.02% |
| PPAR gamma | + | 0.5717 | 57.17% |
| Honey bee toxicity | - | 0.7906 | 79.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 94.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.25% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.65% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.32% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.12% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.97% | 97.25% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.12% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.95% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.82% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.20% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.17% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.67% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.37% | 95.38% |
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 | 5249327 |
| LOTUS | LTS0010314 |
| wikiData | Q105034705 |