Asterriquinone CT3
| Internal ID | dbd4219e-8a56-412c-884d-98ab0909c9aa |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2,5-dihydroxy-3,6-bis[6-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30N2O4/c1-17(2)5-7-19-9-11-21-23(15-33-25(21)13-19)27-29(35)31(37)28(32(38)30(27)36)24-16-34-26-14-20(8-6-18(3)4)10-12-22(24)26/h5-6,9-16,33-35,38H,7-8H2,1-4H3 |
| InChI Key | DMPXDLRQZYXVHL-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C32H30N2O4 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.22055744 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 7.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| isoasterriquinone |
| Asterriquinone CT3 |
| 2,5-dihydroxy-3,6-bis[6-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
| 2,5-dihydroxy-3,6-bis[6-(3-methylbut-2-enyl)-1H-indol-3-yl]-1,4-benzoquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.8708 | 87.08% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6093 | 60.93% |
| OATP2B1 inhibitior | + | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9071 | 90.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9224 | 92.24% |
| P-glycoprotein inhibitior | + | 0.7792 | 77.92% |
| P-glycoprotein substrate | - | 0.6400 | 64.00% |
| CYP3A4 substrate | + | 0.5079 | 50.79% |
| CYP2C9 substrate | + | 0.5677 | 56.77% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.7179 | 71.79% |
| CYP2C9 inhibition | + | 0.7506 | 75.06% |
| CYP2C19 inhibition | + | 0.6590 | 65.90% |
| CYP2D6 inhibition | + | 0.5073 | 50.73% |
| CYP1A2 inhibition | + | 0.8160 | 81.60% |
| CYP2C8 inhibition | - | 0.7239 | 72.39% |
| CYP inhibitory promiscuity | + | 0.8263 | 82.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4398 | 43.98% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.8652 | 86.52% |
| Skin irritation | - | 0.7969 | 79.69% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3866 | 38.66% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8258 | 82.58% |
| Acute Oral Toxicity (c) | III | 0.5024 | 50.24% |
| Estrogen receptor binding | + | 0.8235 | 82.35% |
| Androgen receptor binding | + | 0.7125 | 71.25% |
| Thyroid receptor binding | + | 0.5232 | 52.32% |
| Glucocorticoid receptor binding | + | 0.6849 | 68.49% |
| Aromatase binding | + | 0.5971 | 59.71% |
| PPAR gamma | + | 0.8006 | 80.06% |
| Honey bee toxicity | - | 0.8339 | 83.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9776 | 97.76% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.56% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.06% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.48% | 93.40% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 87.33% | 97.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.91% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.55% | 97.28% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.40% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.22% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.14% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.47% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.17% | 98.59% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.85% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.50% | 98.75% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 81.36% | 88.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.16% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.80% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 474301 |
| LOTUS | LTS0178764 |
| wikiData | Q77492709 |