Aurachin E
| Internal ID | 06468c22-db2c-47f2-a527-6290000f6cee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 11-methyl-10-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H32N2O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)15-16-21-20(5)28-24-22(25(21)29)13-8-14-23(24)27-26(28)30/h8-9,11,13-15H,6-7,10,12,16H2,1-5H3,(H,27,30)/b18-11+,19-15+ |
| InChI Key | CQZZUPSXBXLXRM-CFBAGHHKSA-N |
| Popularity | 46 references in papers |
| Molecular Formula | C26H32N2O2 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.246378268 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.85 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| aurachin |
| CHEMBL572424 |
| 11-methyl-10-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-2,9-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5336 | 53.36% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8089 | 80.89% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8799 | 87.99% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9596 | 95.96% |
| P-glycoprotein inhibitior | + | 0.8700 | 87.00% |
| P-glycoprotein substrate | - | 0.7170 | 71.70% |
| CYP3A4 substrate | + | 0.6070 | 60.70% |
| CYP2C9 substrate | - | 0.5999 | 59.99% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | + | 0.6499 | 64.99% |
| CYP2C9 inhibition | + | 0.6798 | 67.98% |
| CYP2C19 inhibition | + | 0.5518 | 55.18% |
| CYP2D6 inhibition | - | 0.7793 | 77.93% |
| CYP1A2 inhibition | + | 0.7818 | 78.18% |
| CYP2C8 inhibition | - | 0.6396 | 63.96% |
| CYP inhibitory promiscuity | + | 0.8217 | 82.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6207 | 62.07% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | - | 0.7991 | 79.91% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9551 | 95.51% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8486 | 84.86% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8263 | 82.63% |
| Acute Oral Toxicity (c) | III | 0.5707 | 57.07% |
| Estrogen receptor binding | + | 0.6656 | 66.56% |
| Androgen receptor binding | - | 0.5272 | 52.72% |
| Thyroid receptor binding | + | 0.6276 | 62.76% |
| Glucocorticoid receptor binding | + | 0.8423 | 84.23% |
| Aromatase binding | + | 0.7429 | 74.29% |
| PPAR gamma | + | 0.8258 | 82.58% |
| Honey bee toxicity | - | 0.9053 | 90.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.67% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.32% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.81% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.83% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.96% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.77% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.75% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.88% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.75% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.52% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.18% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.22% | 98.59% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.35% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.38% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.59% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13746957 |
| LOTUS | LTS0180810 |
| wikiData | Q77498649 |