asterriquinone D
| Internal ID | 6115200d-902a-4c94-a89f-c08f71769166 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2,5-bis(1H-indol-3-yl)-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | COC1=C(C(=O)C(=C(C1=O)C2=CNC3=CC=CC=C32)OC)C4=CNC5=CC=CC=C54 |
| SMILES (Isomeric) | COC1=C(C(=O)C(=C(C1=O)C2=CNC3=CC=CC=C32)OC)C4=CNC5=CC=CC=C54 |
| InChI | InChI=1S/C24H18N2O4/c1-29-23-19(15-11-25-17-9-5-3-7-13(15)17)22(28)24(30-2)20(21(23)27)16-12-26-18-10-6-4-8-14(16)18/h3-12,25-26H,1-2H3 |
| InChI Key | IVPGMNQTDHNSBX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H18N2O4 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.12665706 g/mol |
| Topological Polar Surface Area (TPSA) | 84.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL512621 |
| 2,5-bisindol-3-yl-3,6-dimethoxy-1,4-benzoquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.6627 | 66.27% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6413 | 64.13% |
| OATP2B1 inhibitior | - | 0.7161 | 71.61% |
| OATP1B1 inhibitior | + | 0.9393 | 93.93% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9312 | 93.12% |
| P-glycoprotein inhibitior | + | 0.7717 | 77.17% |
| P-glycoprotein substrate | - | 0.9068 | 90.68% |
| CYP3A4 substrate | + | 0.5367 | 53.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7988 | 79.88% |
| CYP3A4 inhibition | + | 0.7829 | 78.29% |
| CYP2C9 inhibition | + | 0.7219 | 72.19% |
| CYP2C19 inhibition | + | 0.7110 | 71.10% |
| CYP2D6 inhibition | - | 0.7062 | 70.62% |
| CYP1A2 inhibition | + | 0.7668 | 76.68% |
| CYP2C8 inhibition | - | 0.8450 | 84.50% |
| CYP inhibitory promiscuity | + | 0.9260 | 92.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Danger | 0.4121 | 41.21% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.6836 | 68.36% |
| Skin irritation | - | 0.8518 | 85.18% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4496 | 44.96% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8941 | 89.41% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5847 | 58.47% |
| Acute Oral Toxicity (c) | III | 0.4855 | 48.55% |
| Estrogen receptor binding | + | 0.9190 | 91.90% |
| Androgen receptor binding | + | 0.7137 | 71.37% |
| Thyroid receptor binding | + | 0.6467 | 64.67% |
| Glucocorticoid receptor binding | + | 0.7691 | 76.91% |
| Aromatase binding | + | 0.6381 | 63.81% |
| PPAR gamma | + | 0.6493 | 64.93% |
| Honey bee toxicity | - | 0.8409 | 84.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9207 | 92.07% |
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 | 97.08% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.72% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.77% | 92.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.46% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.36% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.29% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.26% | 96.67% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 84.05% | 98.21% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 83.45% | 81.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.28% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.80% | 93.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.01% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.67% | 89.00% |
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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| PubChem | 23247888 |
| LOTUS | LTS0147167 |
| wikiData | Q77496178 |