12-Deoxo-12alpha-acetoxyelliptone
| Internal ID | 2a74e769-64a7-4e39-af91-13e92aa5e26c |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones |
| IUPAC Name | [(1S,12S,13R)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(COC3=CC(=C(C=C23)OC)OC)OC4=C1C=CC5=C4C=CO5 |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H]2[C@@H](COC3=CC(=C(C=C23)OC)OC)OC4=C1C=CC5=C4C=CO5 |
| InChI | InChI=1S/C22H20O7/c1-11(23)28-22-13-4-5-15-12(6-7-26-15)21(13)29-19-10-27-16-9-18(25-3)17(24-2)8-14(16)20(19)22/h4-9,19-20,22H,10H2,1-3H3/t19-,20+,22-/m1/s1 |
| InChI Key | DUWADQUXPNOAOS-RZUBCFFCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O7 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 76.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| AKOS032962526 |
| FS-9460 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9835 | 98.35% |
| Caco-2 | + | 0.8106 | 81.06% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7231 | 72.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9403 | 94.03% |
| P-glycoprotein inhibitior | + | 0.9019 | 90.19% |
| P-glycoprotein substrate | + | 0.5482 | 54.82% |
| CYP3A4 substrate | + | 0.6212 | 62.12% |
| CYP2C9 substrate | - | 0.5960 | 59.60% |
| CYP2D6 substrate | - | 0.8056 | 80.56% |
| CYP3A4 inhibition | - | 0.5566 | 55.66% |
| CYP2C9 inhibition | - | 0.5707 | 57.07% |
| CYP2C19 inhibition | + | 0.7944 | 79.44% |
| CYP2D6 inhibition | - | 0.6895 | 68.95% |
| CYP1A2 inhibition | + | 0.7251 | 72.51% |
| CYP2C8 inhibition | + | 0.6502 | 65.02% |
| CYP inhibitory promiscuity | + | 0.7024 | 70.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4928 | 49.28% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.8924 | 89.24% |
| Skin irritation | - | 0.8412 | 84.12% |
| Skin corrosion | - | 0.9800 | 98.00% |
| Ames mutagenesis | - | 0.5147 | 51.47% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7900 | 79.00% |
| Micronuclear | + | 0.7133 | 71.33% |
| Hepatotoxicity | - | 0.5574 | 55.74% |
| skin sensitisation | - | 0.6928 | 69.28% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7934 | 79.34% |
| Acute Oral Toxicity (c) | III | 0.4718 | 47.18% |
| Estrogen receptor binding | + | 0.8811 | 88.11% |
| Androgen receptor binding | + | 0.7135 | 71.35% |
| Thyroid receptor binding | + | 0.6001 | 60.01% |
| Glucocorticoid receptor binding | + | 0.8636 | 86.36% |
| Aromatase binding | - | 0.7558 | 75.58% |
| PPAR gamma | + | 0.7099 | 70.99% |
| Honey bee toxicity | - | 0.6034 | 60.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5296 | 52.96% |
| Fish aquatic toxicity | + | 0.8829 | 88.29% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.14% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.62% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.00% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.14% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.98% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.34% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.69% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.68% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.62% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.40% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.69% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.92% | 94.80% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.79% | 89.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.28% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.73% | 96.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.02% | 94.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.05% | 89.62% |
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| PubChem | 21592362 |
| LOTUS | LTS0222837 |
| wikiData | Q104965139 |