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-octaen-12-one
| Internal ID | e0d4acfa-97c5-4f44-8428-139a965a4cea |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones |
| 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-octaen-12-one |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C3=C(CO2)OC4=C(C3=O)C=CC5=C4C=CO5)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C3=C(CO2)OC4=C(C3=O)C=CC5=C4C=CO5)OC |
| InChI | InChI=1S/C20H14O6/c1-22-15-7-12-14(8-16(15)23-2)25-9-17-18(12)19(21)11-3-4-13-10(5-6-24-13)20(11)26-17/h3-8H,9H2,1-2H3 |
| InChI Key | LAPWFFQUEBKHQY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H14O6 |
| Molecular Weight | 350.30 g/mol |
| Exact Mass | 350.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 67.10 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.12 |
| H-Bond Acceptor | 6 |
| 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-octaen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/4cd75be0-8559-11ee-9522-d98e424b2595.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-octaen-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.8244 | 82.44% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7695 | 76.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9580 | 95.80% |
| OATP1B3 inhibitior | + | 0.9733 | 97.33% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7513 | 75.13% |
| P-glycoprotein inhibitior | + | 0.9089 | 90.89% |
| P-glycoprotein substrate | - | 0.5959 | 59.59% |
| CYP3A4 substrate | + | 0.5726 | 57.26% |
| CYP2C9 substrate | - | 0.8382 | 83.82% |
| CYP2D6 substrate | - | 0.8111 | 81.11% |
| CYP3A4 inhibition | + | 0.7006 | 70.06% |
| CYP2C9 inhibition | + | 0.5961 | 59.61% |
| CYP2C19 inhibition | + | 0.9426 | 94.26% |
| CYP2D6 inhibition | + | 0.5322 | 53.22% |
| CYP1A2 inhibition | + | 0.9137 | 91.37% |
| CYP2C8 inhibition | - | 0.6169 | 61.69% |
| CYP inhibitory promiscuity | + | 0.7995 | 79.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5266 | 52.66% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.7126 | 71.26% |
| Skin irritation | - | 0.7945 | 79.45% |
| Skin corrosion | - | 0.9762 | 97.62% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3973 | 39.73% |
| Micronuclear | + | 0.7259 | 72.59% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.5974 | 59.74% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6907 | 69.07% |
| Acute Oral Toxicity (c) | III | 0.6897 | 68.97% |
| Estrogen receptor binding | + | 0.8876 | 88.76% |
| Androgen receptor binding | + | 0.8384 | 83.84% |
| Thyroid receptor binding | + | 0.6572 | 65.72% |
| Glucocorticoid receptor binding | + | 0.8943 | 89.43% |
| Aromatase binding | - | 0.5314 | 53.14% |
| PPAR gamma | + | 0.7845 | 78.45% |
| Honey bee toxicity | - | 0.7950 | 79.50% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7932 | 79.32% |
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 | 97.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.77% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.62% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.05% | 94.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 88.94% | 94.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.96% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.85% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.23% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.08% | 86.33% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 85.68% | 92.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.68% | 96.00% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 84.59% | 96.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.30% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.08% | 92.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.43% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.41% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.89% | 97.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.83% | 96.21% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.12% | 95.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.26% | 99.17% |
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 | 101460372 |
| LOTUS | LTS0114210 |
| wikiData | Q105148842 |