Asterriquinone dimethyl ether
| Internal ID | be4d089e-0cfc-4507-a05b-e4168bb4b75d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > N-alkylindoles |
| IUPAC Name | 2,5-dimethoxy-3,6-bis[1-(2-methylbut-3-en-2-yl)indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H34N2O4/c1-9-33(3,4)35-19-23(21-15-11-13-17-25(21)35)27-29(37)32(40-8)28(30(38)31(27)39-7)24-20-36(34(5,6)10-2)26-18-14-12-16-22(24)26/h9-20H,1-2H2,3-8H3 |
| InChI Key | XXFUEPJMSRNLDG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H34N2O4 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.25185757 g/mol |
| Topological Polar Surface Area (TPSA) | 62.50 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 7.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| 60924-75-6 |
| 2,5-dimethoxy-3,6-bis[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
| 2,5-bis[1-(1,1-dimethylallyl)-1H-indol-3-yl]-3,6-dimethoxy-1,4-benzoquinone |
| 2,5-dimethoxy-3,6-bis[1-(2-methylbut-3-en-2-yl)indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
| Asterriquinone A-1 |
| CHEBI:51883 |
| DTXSID80648929 |
| Q27122918 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.7478 | 74.78% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6736 | 67.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9169 | 91.69% |
| OATP1B3 inhibitior | + | 0.9062 | 90.62% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9570 | 95.70% |
| P-glycoprotein inhibitior | + | 0.8246 | 82.46% |
| P-glycoprotein substrate | - | 0.8581 | 85.81% |
| CYP3A4 substrate | + | 0.5960 | 59.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8493 | 84.93% |
| CYP3A4 inhibition | + | 0.8505 | 85.05% |
| CYP2C9 inhibition | + | 0.5693 | 56.93% |
| CYP2C19 inhibition | + | 0.5617 | 56.17% |
| CYP2D6 inhibition | - | 0.7856 | 78.56% |
| CYP1A2 inhibition | + | 0.5401 | 54.01% |
| CYP2C8 inhibition | - | 0.7855 | 78.55% |
| CYP inhibitory promiscuity | + | 0.8173 | 81.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Danger | 0.4815 | 48.15% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.8042 | 80.42% |
| Skin irritation | - | 0.8082 | 80.82% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7528 | 75.28% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6711 | 67.11% |
| skin sensitisation | - | 0.8478 | 84.78% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5082 | 50.82% |
| Acute Oral Toxicity (c) | III | 0.5490 | 54.90% |
| Estrogen receptor binding | + | 0.8179 | 81.79% |
| Androgen receptor binding | + | 0.7278 | 72.78% |
| Thyroid receptor binding | + | 0.7678 | 76.78% |
| Glucocorticoid receptor binding | + | 0.7472 | 74.72% |
| Aromatase binding | + | 0.5711 | 57.11% |
| PPAR gamma | + | 0.7590 | 75.90% |
| Honey bee toxicity | - | 0.8327 | 83.27% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.62% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.84% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.34% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.45% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.20% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.47% | 96.09% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.32% | 80.78% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.78% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.58% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.33% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.02% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25164051 |
| LOTUS | LTS0044553 |
| wikiData | Q27122918 |