2,13,13,16-Tetramethyl-6,12,14-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9-trien-7-one
| Internal ID | 60c25107-7103-4f2e-bf82-bab13da323a9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 2,13,13,16-tetramethyl-6,12,14-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9-trien-7-one |
| SMILES (Canonical) | CC1=C2CC3(COC(OC3C2=CC4=C1CCOC4=O)(C)C)C |
| SMILES (Isomeric) | CC1=C2CC3(COC(OC3C2=CC4=C1CCOC4=O)(C)C)C |
| InChI | InChI=1S/C18H22O4/c1-10-11-5-6-20-16(19)13(11)7-12-14(10)8-18(4)9-21-17(2,3)22-15(12)18/h7,15H,5-6,8-9H2,1-4H3 |
| InChI Key | RLJNNMVBYZTJLR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O4 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,13,13,16-Tetramethyl-6,12,14-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9-trien-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/2131316-tetramethyl-61214-trioxatetracyclo87003801116heptadeca-1389-trien-7-one.jpg "2D Structure of 2,13,13,16-Tetramethyl-6,12,14-trioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9-trien-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | + | 0.8585 | 85.85% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6614 | 66.14% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8922 | 89.22% |
| OATP1B3 inhibitior | + | 0.9644 | 96.44% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5219 | 52.19% |
| P-glycoprotein inhibitior | - | 0.6668 | 66.68% |
| P-glycoprotein substrate | - | 0.7306 | 73.06% |
| CYP3A4 substrate | + | 0.6369 | 63.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8612 | 86.12% |
| CYP3A4 inhibition | - | 0.9035 | 90.35% |
| CYP2C9 inhibition | - | 0.7095 | 70.95% |
| CYP2C19 inhibition | - | 0.6159 | 61.59% |
| CYP2D6 inhibition | - | 0.8748 | 87.48% |
| CYP1A2 inhibition | - | 0.6997 | 69.97% |
| CYP2C8 inhibition | - | 0.6983 | 69.83% |
| CYP inhibitory promiscuity | - | 0.9428 | 94.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6014 | 60.14% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.6578 | 65.78% |
| Skin irritation | - | 0.8236 | 82.36% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6282 | 62.82% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8128 | 81.28% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.8463 | 84.63% |
| Acute Oral Toxicity (c) | III | 0.5761 | 57.61% |
| Estrogen receptor binding | + | 0.6854 | 68.54% |
| Androgen receptor binding | + | 0.6974 | 69.74% |
| Thyroid receptor binding | + | 0.6272 | 62.72% |
| Glucocorticoid receptor binding | + | 0.7272 | 72.72% |
| Aromatase binding | - | 0.5626 | 56.26% |
| PPAR gamma | + | 0.7482 | 74.82% |
| Honey bee toxicity | - | 0.7398 | 73.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9296 | 92.96% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.34% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.75% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.48% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.77% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.78% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.30% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.57% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.35% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.36% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.52% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.19% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
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 | 46918390 |
| LOTUS | LTS0001386 |
| wikiData | Q104196721 |