6-Methoxy-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione
| Internal ID | 41bb12d6-b03d-4c46-acef-2688b1265db3 |
| Taxonomy | Organic acids and derivatives > Vinylogous esters |
| IUPAC Name | 6-methoxy-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-13-7-8-17-20(2,3)9-6-10-22(17)21(13,4)12-14-18(24)16(25-5)11-15(23)19(14)26-22/h11,13,17H,6-10,12H2,1-5H3 |
| InChI Key | NIFWUEKSTXQEMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-Methoxy-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6-methoxy-10111515-tetramethyl-2-oxatetracyclo8800114038octadeca-385-diene-47-dione.jpg "2D Structure of 6-Methoxy-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.8237 | 82.37% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7821 | 78.21% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.9753 | 97.53% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7018 | 70.18% |
| P-glycoprotein inhibitior | - | 0.4532 | 45.32% |
| P-glycoprotein substrate | - | 0.7952 | 79.52% |
| CYP3A4 substrate | + | 0.6447 | 64.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.6982 | 69.82% |
| CYP2C9 inhibition | - | 0.8924 | 89.24% |
| CYP2C19 inhibition | - | 0.8645 | 86.45% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.7112 | 71.12% |
| CYP2C8 inhibition | + | 0.4616 | 46.16% |
| CYP inhibitory promiscuity | - | 0.8987 | 89.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6594 | 65.94% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8593 | 85.93% |
| Skin irritation | - | 0.6105 | 61.05% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8506 | 85.06% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5031 | 50.31% |
| skin sensitisation | - | 0.7566 | 75.66% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5539 | 55.39% |
| Acute Oral Toxicity (c) | III | 0.5719 | 57.19% |
| Estrogen receptor binding | + | 0.8036 | 80.36% |
| Androgen receptor binding | + | 0.7013 | 70.13% |
| Thyroid receptor binding | + | 0.6587 | 65.87% |
| Glucocorticoid receptor binding | + | 0.7759 | 77.59% |
| Aromatase binding | + | 0.7309 | 73.09% |
| PPAR gamma | + | 0.7381 | 73.81% |
| Honey bee toxicity | - | 0.7920 | 79.20% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9718 | 97.18% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.45% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.52% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.54% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.31% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.08% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.11% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.03% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.05% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.97% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.93% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.63% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.25% | 86.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.02% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.70% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.49% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.87% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.82% | 95.92% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.88% | 90.24% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.96% | 97.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.09% | 94.75% |
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 | 14633792 |
| LOTUS | LTS0233213 |
| wikiData | Q105179795 |