14-Methoxy-6,6,10-trimethyl-13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2(7),15,18-tetraen-17-one
| Internal ID | 686252fc-90ec-4284-8005-f81c2b1c0a48 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 14-methoxy-6,6,10-trimethyl-13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2(7),15,18-tetraen-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O3/c1-14-7-8-18-16(6-5-10-21(18,2)3)20-17(14)13-25-22(24-4)11-9-15(23)12-19(20)22/h9,11-12,14H,5-8,10,13H2,1-4H3 |
| InChI Key | YMKZVJUNSYAWMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O3 |
| Molecular Weight | 340.50 g/mol |
| Exact Mass | 340.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 14-Methoxy-6,6,10-trimethyl-13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2(7),15,18-tetraen-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/1ea03330-7f0b-11ee-b169-cd91a870082b.jpg "2D Structure of 14-Methoxy-6,6,10-trimethyl-13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2(7),15,18-tetraen-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.9050 | 90.50% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7735 | 77.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8238 | 82.38% |
| OATP1B3 inhibitior | + | 0.9740 | 97.40% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8401 | 84.01% |
| P-glycoprotein inhibitior | - | 0.5309 | 53.09% |
| P-glycoprotein substrate | - | 0.7514 | 75.14% |
| CYP3A4 substrate | + | 0.6594 | 65.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.9267 | 92.67% |
| CYP2C9 inhibition | - | 0.6153 | 61.53% |
| CYP2C19 inhibition | - | 0.5687 | 56.87% |
| CYP2D6 inhibition | - | 0.8702 | 87.02% |
| CYP1A2 inhibition | - | 0.5768 | 57.68% |
| CYP2C8 inhibition | + | 0.4634 | 46.34% |
| CYP inhibitory promiscuity | - | 0.8170 | 81.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6178 | 61.78% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.9300 | 93.00% |
| Skin irritation | - | 0.7639 | 76.39% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.6788 | 67.88% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8648 | 86.48% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6126 | 61.26% |
| skin sensitisation | - | 0.6434 | 64.34% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6319 | 63.19% |
| Acute Oral Toxicity (c) | III | 0.6261 | 62.61% |
| Estrogen receptor binding | + | 0.6092 | 60.92% |
| Androgen receptor binding | + | 0.6885 | 68.85% |
| Thyroid receptor binding | + | 0.7452 | 74.52% |
| Glucocorticoid receptor binding | + | 0.7441 | 74.41% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7131 | 71.31% |
| Honey bee toxicity | - | 0.7387 | 73.87% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 | 98.15% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.20% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.58% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.24% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.09% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.73% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.13% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.13% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.93% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.58% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.78% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.96% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.73% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.43% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.35% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.08% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.90% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.17% | 92.94% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.89% | 97.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.75% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.41% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85101701 |
| LOTUS | LTS0047877 |
| wikiData | Q105350603 |