8,8,13,17-Tetramethyl-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,14-dione
| Internal ID | a0ee291c-7857-4ede-92a0-f0c8b67ab298 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 8,8,13,17-tetramethyl-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O5/c1-17-7-11-24(34-27(17)33)18(2)23-16-25(31)30(6)22-10-9-21-19(8-12-26(32)35-28(21,3)4)15-20(22)13-14-29(23,30)5/h7-8,12,15,18,21,23-24H,9-11,13-14,16H2,1-6H3 |
| InChI Key | LWIKWBGOJNVFGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O5 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 8,8,13,17-Tetramethyl-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8a86aa90-812a-11ee-8b44-273ac35ae8e4.jpg "2D Structure of 8,8,13,17-Tetramethyl-16-[1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.6185 | 61.85% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7958 | 79.58% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8279 | 82.79% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | + | 0.8965 | 89.65% |
| P-glycoprotein substrate | + | 0.5298 | 52.98% |
| CYP3A4 substrate | + | 0.6894 | 68.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9097 | 90.97% |
| CYP3A4 inhibition | - | 0.8215 | 82.15% |
| CYP2C9 inhibition | - | 0.8985 | 89.85% |
| CYP2C19 inhibition | - | 0.9345 | 93.45% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.7911 | 79.11% |
| CYP2C8 inhibition | + | 0.6145 | 61.45% |
| CYP inhibitory promiscuity | - | 0.9376 | 93.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6362 | 63.62% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9396 | 93.96% |
| Skin irritation | + | 0.5055 | 50.55% |
| Skin corrosion | - | 0.8935 | 89.35% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8324 | 83.24% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6695 | 66.95% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7035 | 70.35% |
| Acute Oral Toxicity (c) | III | 0.6525 | 65.25% |
| Estrogen receptor binding | + | 0.8319 | 83.19% |
| Androgen receptor binding | + | 0.7554 | 75.54% |
| Thyroid receptor binding | + | 0.6910 | 69.10% |
| Glucocorticoid receptor binding | + | 0.8456 | 84.56% |
| Aromatase binding | + | 0.7881 | 78.81% |
| PPAR gamma | + | 0.7242 | 72.42% |
| Honey bee toxicity | - | 0.8080 | 80.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 98.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.92% | 95.56% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 93.00% | 91.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.71% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.62% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.65% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.60% | 93.04% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.98% | 85.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.82% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.56% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.24% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.77% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.51% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.07% | 97.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.05% | 85.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.27% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.83% | 95.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.80% | 92.97% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.85% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.45% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.21% | 89.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.01% | 80.96% |
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 | 162818924 |
| LOTUS | LTS0056745 |
| wikiData | Q104171390 |