3,7,7,13-Tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione
| Internal ID | 5b101077-bebf-411d-8560-c0dad42b7d16 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 3,7,7,13-tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione |
| SMILES (Canonical) | CC1(C2CCC34CC5(C=C6C3(COC6=O)C(=C)C(C4C2(C=CC1=O)C)C5=O)C)C |
| SMILES (Isomeric) | CC1(C2CCC34CC5(C=C6C3(COC6=O)C(=C)C(C4C2(C=CC1=O)C)C5=O)C)C |
| InChI | InChI=1S/C25H28O4/c1-13-17-18-23(5)8-7-16(26)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/h7-8,10,15,17-18H,1,6,9,11-12H2,2-5H3 |
| InChI Key | ARYKIJCLHMOALX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O4 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,7,7,13-Tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione](https://plantaedb.com/storage/docs/compounds/2023/11/0bdd4600-8052-11ee-9ded-35fe27f35ade.jpg "2D Structure of 3,7,7,13-Tetramethyl-20-methylidene-17-oxahexacyclo[11.7.1.02,11.03,8.011,19.015,19]henicosa-4,14-diene-6,16,21-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.5148 | 51.48% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7634 | 76.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8360 | 83.60% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6903 | 69.03% |
| P-glycoprotein inhibitior | + | 0.6316 | 63.16% |
| P-glycoprotein substrate | - | 0.5985 | 59.85% |
| CYP3A4 substrate | + | 0.6633 | 66.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8861 | 88.61% |
| CYP3A4 inhibition | - | 0.7489 | 74.89% |
| CYP2C9 inhibition | - | 0.7011 | 70.11% |
| CYP2C19 inhibition | - | 0.7818 | 78.18% |
| CYP2D6 inhibition | - | 0.9112 | 91.12% |
| CYP1A2 inhibition | + | 0.5081 | 50.81% |
| CYP2C8 inhibition | + | 0.5757 | 57.57% |
| CYP inhibitory promiscuity | - | 0.8200 | 82.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5956 | 59.56% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | - | 0.5655 | 56.55% |
| Skin corrosion | - | 0.9269 | 92.69% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7115 | 71.15% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6285 | 62.85% |
| skin sensitisation | - | 0.7159 | 71.59% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7268 | 72.68% |
| Acute Oral Toxicity (c) | III | 0.7153 | 71.53% |
| Estrogen receptor binding | + | 0.7837 | 78.37% |
| Androgen receptor binding | + | 0.7523 | 75.23% |
| Thyroid receptor binding | + | 0.7738 | 77.38% |
| Glucocorticoid receptor binding | + | 0.7986 | 79.86% |
| Aromatase binding | + | 0.7853 | 78.53% |
| PPAR gamma | + | 0.6874 | 68.74% |
| Honey bee toxicity | - | 0.8223 | 82.23% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| 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 | 96.02% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.81% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.04% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.76% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.89% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.02% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.59% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.38% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.59% | 97.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.51% | 99.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.91% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.79% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.79% | 95.89% |
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 | 162960146 |
| LOTUS | LTS0261500 |
| wikiData | Q103816382 |