asterriquinone CT5
| Internal ID | fe6f9ba5-0ed5-4178-9482-55341fe8fce2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 2,5-dihydroxy-3,6-bis[2-(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)13-15-23-25(19-9-5-7-11-21(19)33-23)27-29(35)31(37)28(32(38)30(27)36)26-20-10-6-8-12-22(20)34-24(26)16-14-18(3)4/h5-14,33-35,38H,15-16H2,1-4H3 |
| InChI Key | UVEJUMDZGOFSGL-UHFFFAOYSA-N |
| Popularity | 7 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 | 7.20 |
| Atomic LogP (AlogP) | 7.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| 2,5-dihydroxy-3,6-bis[2-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
| 2,5-dihydroxy-3,6-bis(2-(3-methylbut-2-enyl)-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione |
| RefChem:916423 |
| neoARQ |
| NSC676678 |
| SCHEMBL6256453 |
| CHEMBL1981847 |
| CHEBI:203893 |
| NSC-676678 |
| 2,5-Dihydroxy-3,6-bis(2-(3-methyl-2-butenyl)-1H-indol-3-yl)benzo-1,4-quinone |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.8167 | 81.67% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5652 | 56.52% |
| OATP2B1 inhibitior | - | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.8748 | 87.48% |
| OATP1B3 inhibitior | + | 0.9059 | 90.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9111 | 91.11% |
| BSEP inhibitior | + | 0.9848 | 98.48% |
| P-glycoprotein inhibitior | + | 0.8065 | 80.65% |
| P-glycoprotein substrate | - | 0.8507 | 85.07% |
| CYP3A4 substrate | + | 0.5210 | 52.10% |
| CYP2C9 substrate | + | 0.5677 | 56.77% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.7112 | 71.12% |
| CYP2C9 inhibition | + | 0.7641 | 76.41% |
| CYP2C19 inhibition | + | 0.7019 | 70.19% |
| CYP2D6 inhibition | + | 0.6061 | 60.61% |
| CYP1A2 inhibition | + | 0.8378 | 83.78% |
| CYP2C8 inhibition | - | 0.7597 | 75.97% |
| CYP inhibitory promiscuity | + | 0.7328 | 73.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4984 | 49.84% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.7495 | 74.95% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7730 | 77.30% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6803 | 68.03% |
| skin sensitisation | - | 0.8351 | 83.51% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5742 | 57.42% |
| Estrogen receptor binding | + | 0.8334 | 83.34% |
| Androgen receptor binding | + | 0.6428 | 64.28% |
| Thyroid receptor binding | + | 0.5776 | 57.76% |
| Glucocorticoid receptor binding | + | 0.7633 | 76.33% |
| Aromatase binding | + | 0.5723 | 57.23% |
| PPAR gamma | + | 0.8271 | 82.71% |
| Honey bee toxicity | - | 0.8881 | 88.81% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9657 | 96.57% |
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 | 98.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.51% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.56% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.54% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.94% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.31% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.40% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.73% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.97% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.11% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.84% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.36% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.14% | 88.56% |
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 | 385443 |
| LOTUS | LTS0052882 |
| wikiData | Q77381659 |