Asterredione
| Internal ID | 1237b736-3f1c-4694-86d6-f612e5cde0a5 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | methyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H18N2O5/c1-30-20-19(15-11-25-17-9-5-3-7-13(15)17)21(27)24(22(20)28,23(29)31-2)16-12-26-18-10-6-4-8-14(16)18/h3-12,25-26H,1-2H3 |
| InChI Key | XMAWYJWBFIGONN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H18N2O5 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.12157168 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL467403 |
| methyl 1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.5304 | 53.04% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6430 | 64.30% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.9230 | 92.30% |
| OATP1B3 inhibitior | + | 0.9091 | 90.91% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9098 | 90.98% |
| P-glycoprotein inhibitior | + | 0.7450 | 74.50% |
| P-glycoprotein substrate | - | 0.6062 | 60.62% |
| CYP3A4 substrate | + | 0.6528 | 65.28% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | + | 0.6329 | 63.29% |
| CYP2C9 inhibition | + | 0.6491 | 64.91% |
| CYP2C19 inhibition | + | 0.5961 | 59.61% |
| CYP2D6 inhibition | - | 0.7603 | 76.03% |
| CYP1A2 inhibition | + | 0.5135 | 51.35% |
| CYP2C8 inhibition | + | 0.4641 | 46.41% |
| CYP inhibitory promiscuity | + | 0.8942 | 89.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Danger | 0.4659 | 46.59% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.7521 | 75.21% |
| Skin irritation | - | 0.8323 | 83.23% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3718 | 37.18% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8594 | 85.94% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6368 | 63.68% |
| Acute Oral Toxicity (c) | III | 0.4801 | 48.01% |
| Estrogen receptor binding | + | 0.9074 | 90.74% |
| Androgen receptor binding | + | 0.6972 | 69.72% |
| Thyroid receptor binding | + | 0.6874 | 68.74% |
| Glucocorticoid receptor binding | + | 0.7356 | 73.56% |
| Aromatase binding | + | 0.6069 | 60.69% |
| PPAR gamma | + | 0.6827 | 68.27% |
| Honey bee toxicity | - | 0.8965 | 89.65% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5837 | 58.37% |
| Fish aquatic toxicity | + | 0.9576 | 95.76% |
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 | 98.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.95% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.99% | 92.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.05% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.53% | 97.79% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 90.08% | 80.96% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 86.71% | 81.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.61% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.74% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.69% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.32% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.12% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.32% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.99% | 94.45% |
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 | 11235347 |
| LOTUS | LTS0158024 |
| wikiData | Q104201125 |