Asterriquinone SU-5501
| Internal ID | ff45e6a0-61a8-4937-92ad-7344bfc50664 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > N-alkylindoles |
| IUPAC Name | 2,5-dihydroxy-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]-6-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30N2O4/c1-6-32(4,5)34-17-23(20-11-7-8-13-24(20)34)26-30(37)28(35)25(29(36)31(26)38)22-16-33-27-19(15-14-18(2)3)10-9-12-21(22)27/h6-14,16-17,33,35,38H,1,15H2,2-5H3 |
| InChI Key | FJOQPUCVRMFCHJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H30N2O4 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.22055744 g/mol |
| Topological Polar Surface Area (TPSA) | 95.30 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.7887 | 78.87% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5402 | 54.02% |
| OATP2B1 inhibitior | - | 0.5694 | 56.94% |
| OATP1B1 inhibitior | + | 0.8863 | 88.63% |
| OATP1B3 inhibitior | + | 0.8951 | 89.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | + | 0.7653 | 76.53% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6665 | 66.65% |
| CYP2C9 substrate | - | 0.6029 | 60.29% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.7715 | 77.15% |
| CYP2C9 inhibition | + | 0.5976 | 59.76% |
| CYP2C19 inhibition | + | 0.5643 | 56.43% |
| CYP2D6 inhibition | - | 0.5234 | 52.34% |
| CYP1A2 inhibition | + | 0.6328 | 63.28% |
| CYP2C8 inhibition | + | 0.5308 | 53.08% |
| CYP inhibitory promiscuity | + | 0.6425 | 64.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4446 | 44.46% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8733 | 87.33% |
| Skin irritation | - | 0.7770 | 77.70% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8532 | 85.32% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5336 | 53.36% |
| skin sensitisation | - | 0.8318 | 83.18% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6653 | 66.53% |
| Acute Oral Toxicity (c) | III | 0.5109 | 51.09% |
| Estrogen receptor binding | + | 0.7952 | 79.52% |
| Androgen receptor binding | + | 0.5521 | 55.21% |
| Thyroid receptor binding | + | 0.7326 | 73.26% |
| Glucocorticoid receptor binding | + | 0.7906 | 79.06% |
| Aromatase binding | + | 0.6772 | 67.72% |
| PPAR gamma | + | 0.8082 | 80.82% |
| Honey bee toxicity | - | 0.7661 | 76.61% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.06% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.91% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.38% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.20% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.67% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.76% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.45% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.67% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.68% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.59% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.91% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.93% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.21% | 93.03% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.37% | 96.39% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.36% | 93.65% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.81% | 96.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.41% | 93.40% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.65% | 80.78% |
| CHEMBL240 | Q12809 | HERG | 80.44% | 89.76% |
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 | 139585521 |
| LOTUS | LTS0203743 |
| wikiData | Q77424345 |