16,17-Dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaene-12,21-dione
| Internal ID | f817d5d7-1f17-43f2-b395-112355cb58c8 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids |
| IUPAC Name | 16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaene-12,21-dione |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C3=C(C(=O)O2)OC4=C(C3=O)C=CC5=C4C=CO5)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C3=C(C(=O)O2)OC4=C(C3=O)C=CC5=C4C=CO5)OC |
| InChI | InChI=1S/C20H12O7/c1-23-14-7-11-13(8-15(14)24-2)26-20(22)19-16(11)17(21)10-3-4-12-9(5-6-25-12)18(10)27-19/h3-8H,1-2H3 |
| InChI Key | WXMXVJPRDCZLOV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H12O7 |
| Molecular Weight | 364.30 g/mol |
| Exact Mass | 364.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 84.20 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 16,17-Dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaene-12,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/614426f0-80ce-11ee-adfd-4d60ffe8fc88.jpg "2D Structure of 16,17-Dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaene-12,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | + | 0.6584 | 65.84% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6750 | 67.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9360 | 93.60% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6414 | 64.14% |
| P-glycoprotein inhibitior | + | 0.9094 | 90.94% |
| P-glycoprotein substrate | - | 0.5918 | 59.18% |
| CYP3A4 substrate | + | 0.5186 | 51.86% |
| CYP2C9 substrate | - | 0.8499 | 84.99% |
| CYP2D6 substrate | - | 0.8317 | 83.17% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6493 | 64.93% |
| CYP2C19 inhibition | + | 0.8218 | 82.18% |
| CYP2D6 inhibition | - | 0.7405 | 74.05% |
| CYP1A2 inhibition | + | 0.9080 | 90.80% |
| CYP2C8 inhibition | - | 0.5712 | 57.12% |
| CYP inhibitory promiscuity | + | 0.6604 | 66.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.3945 | 39.45% |
| Eye corrosion | - | 0.9686 | 96.86% |
| Eye irritation | - | 0.6918 | 69.18% |
| Skin irritation | - | 0.7414 | 74.14% |
| Skin corrosion | - | 0.9661 | 96.61% |
| Ames mutagenesis | + | 0.5436 | 54.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3682 | 36.82% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7933 | 79.33% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7888 | 78.88% |
| Acute Oral Toxicity (c) | II | 0.4379 | 43.79% |
| Estrogen receptor binding | + | 0.8900 | 89.00% |
| Androgen receptor binding | + | 0.8450 | 84.50% |
| Thyroid receptor binding | + | 0.5505 | 55.05% |
| Glucocorticoid receptor binding | + | 0.8121 | 81.21% |
| Aromatase binding | - | 0.5216 | 52.16% |
| PPAR gamma | + | 0.8485 | 84.85% |
| Honey bee toxicity | - | 0.7874 | 78.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9594 | 95.94% |
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 | 95.29% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.46% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 91.92% | 94.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.91% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.53% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.23% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.87% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.01% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.01% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.87% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.16% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.97% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.33% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.97% | 96.67% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.89% | 92.38% |
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 | 101460371 |
| LOTUS | LTS0051346 |
| wikiData | Q105314765 |