8,16-Dimethoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione
| Internal ID | 4bb179a9-6209-47e0-8a13-a5e2652fef11 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 8,16-dimethoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione |
| SMILES (Canonical) | CC1=C2C3C(C(=O)O2)C(OC3C(=CCC4C(=C(C(=O)OC4(CC1)C)OC)C(C)C)C)(C)OC |
| SMILES (Isomeric) | CC1=C2C3C(C(=O)O2)C(OC3C(=CCC4C(=C(C(=O)OC4(CC1)C)OC)C(C)C)C)(C)OC |
| InChI | InChI=1S/C26H36O7/c1-13(2)17-16-10-9-14(3)21-18-19(26(6,30-8)32-21)23(27)31-20(18)15(4)11-12-25(16,5)33-24(28)22(17)29-7/h9,13,16,18-19,21H,10-12H2,1-8H3 |
| InChI Key | QENNRKFMCLCAJM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O7 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 8,16-Dimethoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b5cc2d80-84d6-11ee-8891-334845e52b4a.jpg "2D Structure of 8,16-Dimethoxy-2,5,13,16-tetramethyl-9-propan-2-yl-6,15,19-trioxatetracyclo[12.5.1.05,10.017,20]icosa-1,8,12-triene-7,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | + | 0.5318 | 53.18% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8201 | 82.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9031 | 90.31% |
| P-glycoprotein inhibitior | + | 0.6643 | 66.43% |
| P-glycoprotein substrate | - | 0.6217 | 62.17% |
| CYP3A4 substrate | + | 0.6628 | 66.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8960 | 89.60% |
| CYP3A4 inhibition | - | 0.7080 | 70.80% |
| CYP2C9 inhibition | - | 0.8853 | 88.53% |
| CYP2C19 inhibition | - | 0.8906 | 89.06% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.7193 | 71.93% |
| CYP2C8 inhibition | - | 0.5707 | 57.07% |
| CYP inhibitory promiscuity | - | 0.9239 | 92.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5171 | 51.71% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.8105 | 81.05% |
| Skin irritation | - | 0.5828 | 58.28% |
| Skin corrosion | - | 0.8752 | 87.52% |
| Ames mutagenesis | - | 0.5860 | 58.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5999 | 59.99% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7180 | 71.80% |
| skin sensitisation | - | 0.8017 | 80.17% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6847 | 68.47% |
| Acute Oral Toxicity (c) | III | 0.3989 | 39.89% |
| Estrogen receptor binding | + | 0.8006 | 80.06% |
| Androgen receptor binding | + | 0.6745 | 67.45% |
| Thyroid receptor binding | + | 0.6646 | 66.46% |
| Glucocorticoid receptor binding | + | 0.7935 | 79.35% |
| Aromatase binding | + | 0.5976 | 59.76% |
| PPAR gamma | + | 0.7133 | 71.33% |
| Honey bee toxicity | - | 0.6410 | 64.10% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.70% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.42% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.90% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.36% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.36% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.70% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.39% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.33% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.10% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.11% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.51% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.28% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.01% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.68% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.31% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.60% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.18% | 95.50% |
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 | 73808109 |
| LOTUS | LTS0054323 |
| wikiData | Q104195740 |